WebMO Job Summary
93728: C29H27O3P Wittig lab cis-oxaphosphetane B3LYP/6-311+G(2d,p), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
29
H
27
O
3
P
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1688.75763279 Hartree
ZPE
0.484393 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1688.243432 Hartree
Enthalpy
-1688.242487 Hartree
Free Energy
-1688.337075 Hartree
C
v
115.123 cal/mol-K
Entropy
199.077 cal/mol-K
Dipole Moment
3.4925 Debye
Server
class (94488)
CPU time
451106.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1688.75631529
1
-1688.75734584
2
-1688.75702374
3
-1688.75755849
4
-1688.75759426
5
-1688.75761274
6
-1688.75761882
7
-1688.75762494
8
-1688.75763116
9
-1688.75763210
10
-1688.75763261
11
-1688.75763275
12
-1688.75763279
13
-1688.75763279
14
-1688.75763279
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.14849
0.00495309325
b
0.11368
0.00379195663
c
0.09669
0.00322523124
Partial Charges
Atom
Symbol
Charge
1
P
0.688759
2
O
-0.149532
3
C
0.149799
4
C
-0.432711
5
C
0.061161
6
O
-0.307134
7
O
-0.260221
8
C
0.163598
9
C
-0.486127
10
H
0.118301
11
H
0.126088
12
H
0.126145
13
H
0.132808
14
H
0.136927
15
H
0.150177
16
C
0.980887
17
C
-0.565386
18
C
-0.219869
19
C
-0.115647
20
C
-0.472756
21
C
-0.088970
22
H
0.116524
23
H
0.078331
24
H
0.078809
25
H
0.078071
26
H
0.082627
27
H
0.124277
28
C
1.369129
29
C
-0.338297
30
C
-0.430453
31
C
-0.090947
32
C
-0.407847
33
C
-0.540477
34
H
0.146644
35
H
0.086991
36
H
0.086239
37
H
0.087431
38
H
0.136517
39
C
0.837297
40
C
-0.348688
41
C
-0.594234
42
C
-0.075130
43
C
-0.288628
44
C
-0.305735
45
H
0.120744
46
H
0.082708
47
H
0.083468
48
H
0.083958
49
H
0.129501
50
C
0.514723
51
C
-0.280007
52
C
-0.294719
53
C
0.020089
54
C
-0.337622
55
C
-0.346239
56
H
0.188568
57
H
0.089594
58
H
0.088692
59
H
0.089586
60
H
0.142210
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
16.5208
0.0399
2
A
27.0367
0.0726
3
A
30.9539
0.1831
4
A
36.2532
0.2567
5
A
37.3358
0.0496
6
A
42.3848
0.0588
7
A
50.5051
0.1596
8
A
55.0424
0.1185
9
A
61.2465
0.2365
10
A
66.3404
0.0289
11
A
72.5248
0.1773
12
A
88.7518
0.4808
13
A
102.1420
1.4650
14
A
115.4242
0.4898
15
A
125.7631
0.6101
16
A
139.2106
18.7398
17
A
152.9367
11.7955
18
A
190.9165
9.2418
19
A
205.6037
1.8954
20
A
215.0997
0.3867
21
A
219.8663
2.9947
22
A
227.5091
10.2717
23
A
239.7198
0.3797
24
A
250.5518
0.3723
25
A
260.4777
6.3496
26
A
263.9889
0.3725
27
A
279.8441
2.7311
28
A
308.4613
18.6929
29
A
336.7673
83.4281
30
A
378.1058
16.0679
31
A
391.8473
79.2536
32
A
403.9578
1.8024
33
A
409.1192
0.3073
34
A
414.0236
0.3440
35
A
418.2814
0.4603
36
A
436.4628
21.7284
37
A
456.9188
7.0374
38
A
460.3489
36.3778
39
A
499.5373
18.0707
40
A
516.7981
51.5869
41
A
541.8844
24.9055
42
A
546.7341
54.9841
43
A
608.7144
7.0526
44
A
633.5014
0.2160
45
A
634.9859
0.2064
46
A
635.8278
0.7848
47
A
636.3776
0.2511
48
A
673.9294
10.3719
49
A
689.1164
31.6237
50
A
705.5854
9.0268
51
A
709.2564
47.8963
52
A
710.6724
57.6639
53
A
714.4023
28.2693
54
A
716.7619
28.5230
55
A
718.3116
12.0531
56
A
744.9990
61.1588
57
A
758.1162
40.9804
58
A
762.4420
35.9450
59
A
771.4272
8.5709
60
A
780.9898
44.4273
61
A
787.7490
38.2550
62
A
813.2865
0.8136
63
A
828.7721
4.7128
64
A
842.7417
100.7077
65
A
852.6344
0.4323
66
A
856.8906
0.2772
67
A
863.5968
0.0479
68
A
869.1909
1.6048
69
A
893.9138
18.5900
70
A
926.5619
0.4564
71
A
931.8582
36.8072
72
A
933.3194
4.8582
73
A
943.6656
1.9169
74
A
954.8325
2.3879
75
A
970.5093
91.2334
76
A
977.8423
1.0038
77
A
987.2010
0.1302
78
A
994.9207
0.8478
79
A
995.7398
3.2562
80
A
1001.6697
11.0877
81
A
1006.1125
0.0584
82
A
1008.6774
0.3700
83
A
1012.1887
53.0678
84
A
1017.9664
1.7145
85
A
1018.5351
19.9146
86
A
1019.9835
6.1684
87
A
1020.5135
0.8560
88
A
1025.4055
46.8575
89
A
1036.6003
16.3545
90
A
1047.7777
2.3537
91
A
1048.3060
0.9538
92
A
1049.0389
1.7373
93
A
1051.7704
1.8833
94
A
1098.7702
25.7502
95
A
1099.6324
82.0635
96
A
1101.9302
1.6099
97
A
1102.5833
11.7168
98
A
1104.6740
7.9669
99
A
1109.0603
33.0410
100
A
1111.3860
85.9898
101
A
1114.6635
27.9789
102
A
1132.7247
7.7856
103
A
1156.5478
351.2648
104
A
1178.3924
2.3882
105
A
1181.7332
0.0265
106
A
1183.9988
0.4552
107
A
1185.3529
0.4703
108
A
1186.7273
0.3401
109
A
1203.1654
1.8555
110
A
1213.8638
2.6619
111
A
1215.9342
6.5934
112
A
1218.7559
3.0749
113
A
1235.2885
8.1217
114
A
1294.9179
0.5058
115
A
1296.7177
3.6210
116
A
1302.0556
3.3007
117
A
1303.7300
6.8668
118
A
1312.0217
1.2932
119
A
1328.6942
18.6655
120
A
1354.7641
9.0315
121
A
1359.4383
2.0466
122
A
1361.9768
1.5308
123
A
1366.4699
3.4856
124
A
1373.1785
35.8946
125
A
1390.2542
17.6891
126
A
1412.6855
54.2443
127
A
1428.0735
24.6688
128
A
1468.1916
11.4149
129
A
1468.9879
13.7292
130
A
1472.2215
15.2675
131
A
1484.2732
8.0204
132
A
1487.0666
6.0870
133
A
1498.4925
2.0113
134
A
1519.0987
3.5346
135
A
1521.2910
6.6256
136
A
1522.0738
6.6767
137
A
1523.3999
8.2258
138
A
1532.4311
11.6126
139
A
1610.1297
0.7081
140
A
1611.1535
1.3822
141
A
1613.0201
0.5015
142
A
1623.3562
0.9003
143
A
1625.8066
0.1966
144
A
1627.5092
0.5989
145
A
1627.8987
0.7467
146
A
1644.9748
10.4740
147
A
1743.0624
244.6587
148
A
3018.8305
20.9228
149
A
3031.3364
22.3994
150
A
3046.7487
14.5145
151
A
3077.0177
0.8284
152
A
3094.7900
29.6489
153
A
3104.9993
38.4924
154
A
3148.3904
1.0914
155
A
3149.4921
14.0806
156
A
3156.3891
0.7434
157
A
3159.6269
0.4655
158
A
3161.1972
0.8918
159
A
3162.5926
0.1340
160
A
3164.7835
7.5562
161
A
3169.9624
21.6052
162
A
3171.7310
5.3050
163
A
3172.6034
12.6222
164
A
3175.4543
19.5609
165
A
3181.8084
15.1843
166
A
3182.8422
32.1839
167
A
3183.7535
13.8494
168
A
3183.9194
17.5715
169
A
3190.4014
0.5431
170
A
3192.2945
12.6218
171
A
3195.9069
7.4631
172
A
3197.6507
5.1728
173
A
3201.1509
6.3273
174
A
3215.2475
4.7624
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.