WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C29H27O3P
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1688.34496332 Hartree
ZPE	0.488114 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1687.827171 Hartree
Enthalpy	-1687.826226 Hartree
Free Energy	-1687.921106 Hartree
Cv	114.567 cal/mol-K
Entropy	199.690 cal/mol-K
Dipole Moment	3.2603 Debye
Server	class (94469)
CPU time	52067.8 sec

Step	Energy (au)
0	-1688.15319393
1	-1688.25312730
2	-1688.27423670
3	-1688.31756883
4	-1688.32738986
5	-1688.33511977
6	-1688.33606854
7	-1688.33666673
8	-1688.33749422
9	-1688.33810231
10	-1688.33916377
11	-1688.33974031
12	-1688.34097618
13	-1688.34343639
14	-1688.34409715
15	-1688.34441559
16	-1688.34466835
17	-1688.34477135
18	-1688.34480638
19	-1688.34484716
20	-1688.34489267
21	-1688.34491164
22	-1688.34492796
23	-1688.34494356
24	-1688.34495509
25	-1688.34496073
26	-1688.34496354
27	-1688.34496140
28	-1688.34496312
29	-1688.34496470
30	-1688.34496344
31	-1688.34496337
32	-1688.34496469
33	-1688.34496332
34	-1688.34496332
35	-1688.34496332
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.13231	0.00441338654
b	0.12212	0.00407348473
c	0.09630	0.00321222224

Atom	Symbol	Charge
1	P	0.967119
2	O	-0.578482
3	C	0.057143
4	C	-0.494549
5	C	0.668240
6	O	-0.512130
7	O	-0.483925
8	C	-0.026447
9	C	-0.462257
10	H	0.152849
11	H	0.159272
12	H	0.149663
13	H	0.155759
14	H	0.159699
15	H	0.170002
16	H	0.167748
17	C	0.163543
18	C	-0.184256
19	C	-0.130315
20	C	-0.128569
21	C	-0.131670
22	C	-0.184692
23	H	0.136550
24	H	0.128572
25	H	0.126560
26	H	0.127199
27	H	0.140673
28	C	-0.071943
29	C	-0.145211
30	C	-0.122180
31	C	-0.128043
32	C	-0.130600
33	C	-0.176930
34	H	0.143627
35	H	0.132390
36	H	0.134025
37	H	0.138336
38	H	0.160838
39	C	-0.144741
40	C	-0.175320
41	C	-0.122008
42	C	-0.133325
43	C	-0.123734
44	C	-0.155451
45	H	0.137526
46	H	0.127148
47	H	0.128388
48	H	0.128131
49	H	0.159005
50	C	-0.092037
51	C	-0.168520
52	C	-0.125423
53	C	-0.125637
54	C	-0.133014
55	C	-0.187542
56	H	0.184485
57	H	0.137097
58	H	0.137215
59	H	0.137751
60	H	0.162397

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	13.86 (14.4326)	0.1786
2	A	19.16 (19.9629)	0.0609
3	A	27.71 (28.8687)	0.1668
4	A	29.34 (30.5583)	0.0398
5	A	36.53 (38.0516)	0.0680
6	A	42.84 (44.6215)	0.0592
7	A	44.79 (46.6522)	0.0231
8	A	56.02 (58.3504)	0.2204
9	A	57.84 (60.2470)	0.1105
10	A	64.63 (67.3192)	0.1327
11	A	69.46 (72.3562)	0.0491
12	A	85.12 (88.6657)	0.1413
13	A	89.62 (93.3539)	1.0664
14	A	109.56 (114.1255)	0.8562
15	A	128.98 (134.3547)	0.3720
16	A	137.02 (142.7255)	6.7181
17	A	152.29 (158.6383)	15.1100
18	A	193.62 (201.6829)	2.6857
19	A	204.71 (213.2417)	0.4548
20	A	207.85 (216.5155)	3.4255
21	A	218.01 (227.0893)	1.0969
22	A	229.51 (239.0748)	0.9262
23	A	235.27 (245.0691)	0.9385
24	A	244.01 (254.1784)	0.2356
25	A	254.88 (265.4996)	3.1342
26	A	259.23 (270.0337)	4.7355
27	A	268.67 (279.8598)	1.0281
28	A	280.70 (292.3968)	3.4283
29	A	338.07 (352.1526)	50.4599
30	A	372.59 (388.1140)	1.6301
31	A	383.22 (399.1864)	89.1818
32	A	390.31 (406.5772)	7.3892
33	A	393.88 (410.2951)	0.2682
34	A	398.54 (415.1407)	0.2881
35	A	403.50 (420.3131)	0.2676
36	A	420.51 (438.0277)	1.7880
37	A	432.22 (450.2245)	87.3367
38	A	443.85 (462.3450)	20.8974
39	A	479.12 (499.0824)	11.6543
40	A	498.48 (519.2479)	70.7386
41	A	522.79 (544.5687)	52.6967
42	A	538.80 (561.2493)	0.6747
43	A	595.12 (619.9140)	3.9288
44	A	605.19 (630.4041)	1.1239
45	A	606.75 (632.0347)	3.2207
46	A	607.53 (632.8395)	0.0982
47	A	608.40 (633.7454)	0.2807
48	A	637.08 (663.6248)	27.7824
49	A	657.41 (684.8039)	11.1661
50	A	662.73 (690.3417)	41.0036
51	A	680.39 (708.7354)	34.6006
52	A	683.04 (711.5028)	16.7737
53	A	684.47 (712.9850)	14.0217
54	A	685.08 (713.6238)	7.6623
55	A	688.37 (717.0485)	33.1245
56	A	722.86 (752.9781)	87.9527
57	A	727.94 (758.2685)	42.1355
58	A	736.34 (767.0255)	26.8187
59	A	739.66 (770.4746)	13.9251
60	A	744.83 (775.8696)	24.6879
61	A	754.77 (786.2222)	26.1044
62	A	784.88 (817.5842)	77.8082
63	A	786.68 (819.4578)	3.3285
64	A	824.11 (858.4454)	13.7429
65	A	826.37 (860.8009)	31.6408
66	A	829.27 (863.8208)	0.1437
67	A	832.40 (867.0862)	0.0359
68	A	840.12 (875.1224)	0.6525
69	A	865.27 (901.3178)	26.3863
70	A	886.35 (923.2808)	8.7486
71	A	896.17 (933.5056)	0.0438
72	A	901.13 (938.6723)	0.7571
73	A	918.74 (957.0165)	0.3804
74	A	923.19 (961.6518)	50.1003
75	A	927.92 (966.5805)	5.4323
76	A	935.31 (974.2779)	0.3823
77	A	940.90 (980.1085)	0.1832
78	A	953.71 (993.4429)	0.1630
79	A	955.44 (995.2548)	10.4382
80	A	958.74 (998.6907)	42.4589
81	A	958.88 (998.8290)	56.8287
82	A	961.58 (1001.6410)	0.1849
83	A	972.06 (1012.5600)	2.2676
84	A	973.80 (1014.3729)	3.1609
85	A	976.09 (1016.7569)	1.9060
86	A	977.28 (1017.9990)	1.3811
87	A	977.74 (1018.4781)	4.3573
88	A	991.72 (1033.0450)	45.1381
89	A	1010.60 (1052.7127)	2.8902
90	A	1011.25 (1053.3893)	0.2632
91	A	1012.89 (1055.0954)	0.6133
92	A	1017.19 (1059.5739)	7.6347
93	A	1025.09 (1067.7980)	68.7676
94	A	1057.46 (1101.5243)	30.4535
95	A	1063.54 (1107.8516)	39.6400
96	A	1067.32 (1111.7968)	1.1354
97	A	1067.92 (1112.4126)	1.7030
98	A	1069.76 (1114.3331)	5.3729
99	A	1074.64 (1119.4211)	10.3951
100	A	1077.43 (1122.3244)	16.2214
101	A	1090.57 (1136.0124)	13.5827
102	A	1103.38 (1149.3541)	7.1693
103	A	1136.19 (1183.5276)	368.0207
104	A	1144.94 (1192.6483)	0.8619
105	A	1146.05 (1193.8065)	0.2232
106	A	1146.61 (1194.3881)	24.5663
107	A	1147.83 (1195.6612)	0.8686
108	A	1149.04 (1196.9124)	0.5268
109	A	1165.32 (1213.8788)	2.9904
110	A	1174.61 (1223.5471)	4.4044
111	A	1175.75 (1224.7389)	6.9448
112	A	1181.12 (1230.3288)	5.7710
113	A	1188.57 (1238.0890)	4.3738
114	A	1229.47 (1280.6988)	114.8043
115	A	1253.72 (1305.9542)	0.3382
116	A	1273.37 (1326.4292)	4.3190
117	A	1274.97 (1328.0976)	4.4643
118	A	1276.94 (1330.1453)	5.8478
119	A	1282.74 (1336.1887)	1.5349
120	A	1311.57 (1366.2209)	1.7240
121	A	1312.91 (1367.6138)	0.4284
122	A	1316.88 (1371.7466)	1.2047
123	A	1321.03 (1376.0752)	4.8848
124	A	1328.32 (1383.6621)	76.5204
125	A	1356.87 (1413.4110)	4.3751
126	A	1380.14 (1437.6467)	56.9720
127	A	1393.39 (1451.4497)	9.7885
128	A	1420.50 (1479.6839)	14.8020
129	A	1421.17 (1480.3858)	13.0487
130	A	1424.31 (1483.6605)	15.9468
131	A	1444.55 (1504.7444)	7.0653
132	A	1456.71 (1517.4080)	4.5752
133	A	1466.06 (1527.1464)	1.2281
134	A	1471.66 (1532.9781)	5.4044
135	A	1472.88 (1534.2472)	7.4484
136	A	1474.48 (1535.9118)	6.3967
137	A	1484.85 (1546.7187)	3.0897
138	A	1485.39 (1547.2818)	9.9949
139	A	1565.82 (1631.0618)	1.5602
140	A	1566.26 (1631.5164)	0.2704
141	A	1567.78 (1633.1017)	0.8998
142	A	1579.47 (1645.2841)	0.9933
143	A	1580.13 (1645.9678)	0.1134
144	A	1582.84 (1648.7909)	0.5551
145	A	1583.18 (1649.1415)	1.8960
146	A	1598.98 (1665.6021)	7.0637
147	A	1706.35 (1777.4482)	204.3148
148	A	2934.83 (3057.1141)	17.9042
149	A	2949.54 (3072.4385)	17.8702
150	A	2978.52 (3102.6274)	8.2719
151	A	2984.68 (3109.0366)	2.4772
152	A	3002.22 (3127.3110)	34.6459
153	A	3011.16 (3136.6210)	40.1934
154	A	3027.52 (3153.6630)	4.6668
155	A	3049.16 (3176.2096)	3.6369
156	A	3049.30 (3176.3538)	0.8931
157	A	3055.19 (3182.4907)	0.4603
158	A	3055.45 (3182.7604)	1.1570
159	A	3056.78 (3184.1436)	0.2624
160	A	3057.78 (3185.1927)	9.3621
161	A	3064.55 (3192.2396)	21.9229
162	A	3064.67 (3192.3644)	6.1329
163	A	3066.93 (3194.7149)	17.9816
164	A	3067.90 (3195.7327)	30.7333
165	A	3073.51 (3201.5729)	18.9322
166	A	3073.67 (3201.7372)	39.9876
167	A	3076.78 (3204.9788)	33.1842
168	A	3078.88 (3207.1626)	29.4482
169	A	3080.48 (3208.8292)	17.2434
170	A	3082.53 (3210.9656)	16.4741
171	A	3086.82 (3215.4366)	12.2717
172	A	3092.73 (3221.5943)	10.6802
173	A	3101.73 (3230.9668)	5.8896
174	A	3112.22 (3241.8977)	4.8485
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID