WebMO Job Summary
93727: C29H27O3P Wittig lab trans-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
-1688.76607543 Hartree
ZPE
0.484605 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1688.251668 Hartree
Enthalpy
-1688.250723 Hartree
Free Energy
-1688.345798 Hartree
C
v
115.013 cal/mol-K
Entropy
200.101 cal/mol-K
Dipole Moment
3.2025 Debye
Server
class (94487)
CPU time
493826.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1688.76487062
1
-1688.76579571
2
-1688.76546044
3
-1688.76601805
4
-1688.76604106
5
-1688.76605528
6
-1688.76606378
7
-1688.76606980
8
-1688.76607310
9
-1688.76607498
10
-1688.76607510
11
-1688.76607509
12
-1688.76607506
13
-1688.76607512
14
-1688.76607523
15
-1688.76607534
16
-1688.76607543
17
-1688.76607543
18
-1688.76607543
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.13275
0.00442806336
b
0.12221
0.00407648681
c
0.09634
0.00321355649
Partial Charges
Atom
Symbol
Charge
1
P
1.053270
2
O
-0.157852
3
C
0.212035
4
C
0.041232
5
C
-0.273818
6
O
-0.387496
7
O
-0.290225
8
C
0.148193
9
C
-0.507677
10
H
0.119496
11
H
0.129239
12
H
0.126881
13
H
0.131638
14
H
0.137376
15
H
0.136750
16
H
0.135157
17
C
0.612185
18
C
-0.351482
19
C
-0.318489
20
C
-0.087313
21
C
-0.175086
22
C
-0.401041
23
H
0.093986
24
H
0.083180
25
H
0.081998
26
H
0.081462
27
H
0.123604
28
C
1.195264
29
C
-0.458498
30
C
-0.453638
31
C
-0.100652
32
C
-0.435123
33
C
-0.428886
34
H
0.145893
35
H
0.087809
36
H
0.086361
37
H
0.087079
38
H
0.131576
39
C
0.963451
40
C
-0.186920
41
C
-0.752365
42
C
-0.079619
43
C
-0.208053
44
C
-0.461522
45
H
0.114859
46
H
0.081884
47
H
0.083132
48
H
0.083860
49
H
0.134960
50
C
0.361478
51
C
-0.256000
52
C
-0.095788
53
C
0.008873
54
C
-0.300315
55
C
-0.442516
56
H
0.189108
57
H
0.089917
58
H
0.088411
59
H
0.089610
60
H
0.139167
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
17.6329
0.0874
2
A
18.5792
0.0945
3
A
29.4627
0.0877
4
A
30.3764
0.1487
5
A
37.1476
0.0859
6
A
44.1835
0.1167
7
A
47.9708
0.0088
8
A
57.2816
0.2879
9
A
61.0779
0.1477
10
A
66.3870
0.2487
11
A
71.7508
0.1261
12
A
85.2608
0.2309
13
A
93.2443
1.2539
14
A
112.5987
1.1314
15
A
132.3062
0.4812
16
A
138.2999
13.8642
17
A
153.9931
14.8128
18
A
199.0666
5.7878
19
A
210.8332
2.3872
20
A
211.3952
3.5926
21
A
225.0146
1.3055
22
A
239.7499
0.4380
23
A
245.7409
1.3081
24
A
252.4475
0.2607
25
A
260.3448
6.7519
26
A
265.1603
1.6537
27
A
279.1268
1.6874
28
A
288.7944
3.4599
29
A
345.7993
90.9626
30
A
380.5421
25.2240
31
A
391.7525
71.1269
32
A
405.7011
1.3601
33
A
409.1336
0.1802
34
A
413.6067
0.3120
35
A
417.6532
0.1051
36
A
436.4616
1.9997
37
A
448.0145
67.3452
38
A
461.2220
11.2726
39
A
500.1120
16.3726
40
A
518.4772
63.9367
41
A
546.5707
58.3524
42
A
559.4326
1.9740
43
A
620.0194
5.6782
44
A
632.8564
1.3604
45
A
634.3819
2.2072
46
A
635.4000
0.0573
47
A
636.0272
0.7555
48
A
663.5573
30.0133
49
A
686.4687
9.5443
50
A
691.1311
43.7393
51
A
710.9459
25.9249
52
A
712.1668
60.6946
53
A
714.7406
17.6516
54
A
715.6679
28.8046
55
A
718.7410
25.0428
56
A
752.6053
87.3189
57
A
758.8478
24.8860
58
A
768.8130
42.1766
59
A
771.9415
11.9519
60
A
774.4109
11.1779
61
A
787.9350
20.2555
62
A
813.8140
0.6398
63
A
822.5767
76.8609
64
A
853.4068
32.3897
65
A
855.8878
21.2479
66
A
859.8477
0.2040
67
A
863.8561
0.0229
68
A
869.3690
0.8027
69
A
891.5671
32.7357
70
A
923.6066
24.1829
71
A
935.6070
0.5190
72
A
940.4661
21.6145
73
A
944.3270
18.5791
74
A
955.7942
1.0829
75
A
980.7920
0.4032
76
A
984.8898
145.9959
77
A
989.5054
3.2159
78
A
994.7857
0.8134
79
A
998.3670
0.2288
80
A
1002.6230
0.3125
81
A
1006.8811
0.0501
82
A
1008.5108
0.0165
83
A
1012.5036
27.7630
84
A
1016.1628
0.8055
85
A
1017.8643
2.1613
86
A
1019.8091
2.1667
87
A
1020.7154
1.8474
88
A
1023.2783
4.2683
89
A
1047.3610
3.0806
90
A
1048.1909
4.1031
91
A
1049.1415
16.6878
92
A
1049.3948
31.2847
93
A
1051.9459
41.6275
94
A
1096.1297
29.5417
95
A
1101.5614
0.5441
96
A
1102.5464
16.9700
97
A
1102.9419
16.2060
98
A
1104.9091
17.1674
99
A
1109.5275
10.2369
100
A
1116.2425
22.7089
101
A
1124.5190
39.1706
102
A
1135.9291
7.3597
103
A
1166.3580
379.5498
104
A
1178.5057
7.1928
105
A
1182.6321
0.9787
106
A
1183.9093
0.4322
107
A
1185.2722
0.3917
108
A
1186.6966
0.2471
109
A
1204.0575
2.1049
110
A
1212.8120
2.9071
111
A
1216.3340
7.1245
112
A
1219.0877
3.0580
113
A
1226.8301
4.1680
114
A
1269.3244
81.0834
115
A
1294.7399
0.5054
116
A
1302.1363
3.3541
117
A
1303.8960
1.9866
118
A
1311.0917
3.1027
119
A
1312.2899
2.5017
120
A
1353.1502
7.3592
121
A
1360.6433
1.7901
122
A
1361.7841
1.7449
123
A
1366.7883
3.8974
124
A
1374.1747
57.8342
125
A
1398.1559
4.3913
126
A
1419.1995
32.6239
127
A
1431.0512
32.7031
128
A
1468.3936
12.0897
129
A
1469.0670
13.2374
130
A
1472.3320
15.5952
131
A
1487.4247
6.3352
132
A
1490.4546
5.4360
133
A
1498.7433
2.1534
134
A
1518.7662
3.8274
135
A
1521.6219
6.8505
136
A
1521.9118
7.2966
137
A
1523.9593
7.3650
138
A
1532.4468
11.0353
139
A
1610.3443
0.9086
140
A
1611.3460
1.0053
141
A
1613.1274
0.9460
142
A
1623.2046
1.2253
143
A
1625.4321
0.0942
144
A
1627.5283
0.4671
145
A
1628.1707
2.2204
146
A
1643.2187
9.6616
147
A
1727.6495
250.5684
148
A
3032.1318
19.7378
149
A
3048.8571
16.4110
150
A
3079.3489
0.6078
151
A
3083.0591
5.9050
152
A
3095.8455
31.5018
153
A
3106.6724
37.4338
154
A
3137.3330
3.7131
155
A
3155.5071
2.8342
156
A
3155.9095
0.8612
157
A
3160.9472
0.7978
158
A
3161.6830
0.3246
159
A
3162.2402
0.2235
160
A
3164.0542
6.2275
161
A
3169.3456
3.8221
162
A
3171.2323
14.4775
163
A
3172.3207
12.3555
164
A
3174.0950
19.9907
165
A
3178.1500
10.6113
166
A
3180.7662
27.6823
167
A
3183.2271
21.8323
168
A
3184.1081
18.7279
169
A
3187.2170
12.6823
170
A
3187.4267
9.6088
171
A
3192.1183
8.7835
172
A
3198.4080
7.5392
173
A
3202.1545
5.5150
174
A
3213.3316
4.6494
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER