WebMO Job Summary
409574: C20H19P triethylphosphonium ylide THF, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran)
Method
B3LYP
Stoichiometry
C
20
H
19
P
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1115.11736393 Hartree
ZPE
0.326023 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1114.772058 Hartree
Enthalpy
-1114.771114 Hartree
Free Energy
-1114.840781 Hartree
C
v
74.916 cal/mol-K
Entropy
146.627 cal/mol-K
Dipole Moment
3.7637 Debye
Server
class (411143)
CPU time
198214.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-1115.09951422
1
-1115.11013026
2
-1115.11333449
3
-1115.11413752
4
-1115.11467500
5
-1115.11484244
6
-1115.11469184
7
-1115.11573548
8
-1115.11575956
9
-1115.11585979
10
-1115.11600413
11
-1115.11589985
12
-1115.11670699
13
-1115.11602565
14
-1115.11709906
15
-1115.11715777
16
-1115.11726571
17
-1115.11725498
18
-1115.11733999
19
-1115.11732234
20
-1115.11734503
21
-1115.11734599
22
-1115.11736452
23
-1115.11736441
24
-1115.11736390
25
-1115.11736393
26
-1115.11736393
27
-1115.11736393
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.29683
0.00990118304
b
0.28672
0.00956394974
c
0.20025
0.00667962101
Partial Charges
Atom
Symbol
Charge
1
P
1.635051
2
C
0.391475
3
C
-0.355342
4
C
-0.394427
5
C
-0.077290
6
C
-0.201925
7
C
-0.259537
8
H
0.143549
9
H
0.104919
10
H
0.106379
11
H
0.105246
12
H
0.140819
13
C
0.999072
14
C
-0.419584
15
C
-0.466042
16
C
-0.017425
17
C
-0.549111
18
C
-0.339062
19
H
0.143488
20
H
0.105127
21
H
0.105135
22
H
0.105405
23
H
0.141375
24
C
1.002502
25
C
-0.480131
26
C
-0.331774
27
C
-0.077861
28
C
-0.463943
29
C
-0.460121
30
H
0.140649
31
H
0.104607
32
H
0.104878
33
H
0.104458
34
H
0.141646
35
C
-0.653291
36
C
-0.729944
37
H
0.117267
38
H
0.108228
39
H
0.127853
40
H
0.097682
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
27.4471
0.0265
2
A
30.5422
0.0506
3
A
43.6835
0.1848
4
A
52.0290
0.2457
5
A
63.3205
0.3760
6
A
68.9008
0.5158
7
A
75.9330
1.6256
8
A
114.5033
2.3548
9
A
147.3006
2.0101
10
A
188.3414
0.2300
11
A
190.4534
6.6858
12
A
211.5195
7.0664
13
A
235.9198
0.4118
14
A
242.4747
1.3642
15
A
266.0508
7.7999
16
A
276.6857
5.9161
17
A
319.9538
2.3283
18
A
379.3490
5.7488
19
A
406.5239
1.0173
20
A
412.0210
0.5343
21
A
413.1280
5.1180
22
A
432.6794
54.6369
23
A
460.7885
93.5681
24
A
465.4004
58.7640
25
A
510.0691
110.0848
26
A
519.7441
12.8840
27
A
553.3382
140.8994
28
A
632.8164
0.1564
29
A
633.8928
0.2417
30
A
634.3349
0.2281
31
A
684.3452
4.7110
32
A
707.4037
61.8413
33
A
710.2626
58.2603
34
A
712.0560
54.1418
35
A
715.5885
49.1898
36
A
721.1071
49.5854
37
A
761.8378
22.7183
38
A
763.5100
49.4787
39
A
766.1948
38.9394
40
A
817.4941
126.4003
41
A
862.4669
0.6141
42
A
867.1917
0.1006
43
A
869.5932
0.0399
44
A
941.7605
0.5921
45
A
946.6898
0.8217
46
A
954.1053
0.5208
47
A
992.9517
0.8888
48
A
998.1817
0.0474
49
A
1003.0999
0.0090
50
A
1012.1631
0.8520
51
A
1014.2341
1.1236
52
A
1015.7619
4.8825
53
A
1016.4174
7.5135
54
A
1017.2342
1.2173
55
A
1017.9544
0.8901
56
A
1021.3082
19.7177
57
A
1043.8204
3.0285
58
A
1046.4118
7.1095
59
A
1047.1469
5.1224
60
A
1054.6846
11.3796
61
A
1088.7458
53.9464
62
A
1096.6929
9.6270
63
A
1097.9191
14.4911
64
A
1099.8718
1.6845
65
A
1105.0122
69.9614
66
A
1112.4324
73.8922
67
A
1119.4527
41.3493
68
A
1179.7713
0.0974
69
A
1181.1281
0.3752
70
A
1181.9588
0.5826
71
A
1200.0727
5.9873
72
A
1204.3106
9.5224
73
A
1209.2968
3.7088
74
A
1300.7973
1.0440
75
A
1306.3641
10.4807
76
A
1308.8916
3.8072
77
A
1314.7271
17.2753
78
A
1350.4578
5.1814
79
A
1352.9778
6.6985
80
A
1360.8301
3.9863
81
A
1410.5809
17.2176
82
A
1466.3362
25.6141
83
A
1469.2234
5.3799
84
A
1470.0079
44.5502
85
A
1476.1325
6.6601
86
A
1500.6958
5.4173
87
A
1514.6206
3.3795
88
A
1516.8074
12.4405
89
A
1521.5156
8.0751
90
A
1607.5225
0.8762
91
A
1608.7193
0.8105
92
A
1609.2995
1.6900
93
A
1621.2645
0.2048
94
A
1624.2295
0.3283
95
A
1624.8252
0.1502
96
A
2936.1494
207.0951
97
A
3011.9711
70.8471
98
A
3048.7041
46.6624
99
A
3135.4405
20.8583
100
A
3152.4590
1.8918
101
A
3161.8928
2.0760
102
A
3163.5810
0.3726
103
A
3164.6521
0.1677
104
A
3170.1411
4.4874
105
A
3170.5409
4.1061
106
A
3173.8076
15.6824
107
A
3177.5817
41.2935
108
A
3178.3425
8.8647
109
A
3184.2080
39.6794
110
A
3184.3923
4.5155
111
A
3186.3470
36.9128
112
A
3190.3038
21.3493
113
A
3192.7320
18.6056
114
A
3198.9008
11.4794
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everywhere is walking distance if you have the time. -- Steven Wright