WebMO Job Summary
124567: Ylide, Opt + VibFreq MaxIterations - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connectivity
Stoichiometry
C
22
H
21
O
2
P
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-1343.09697884 Hartree
ZPE
0.370366 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1342.703308 Hartree
Enthalpy
-1342.702364 Hartree
Free Energy
-1342.782474 Hartree
C
v
88.593 cal/mol-K
Entropy
168.606 cal/mol-K
Dipole Moment
4.6831 Debye
Server
batch (127006)
CPU time
666794.2 sec
Geometry Sequence Energies
Step
Energy
0
-1343.01992739
1
-1343.07374884
2
-1343.09178127
3
-1343.09346558
4
-1343.09465131
5
-1343.09472188
6
-1343.09585589
7
-1343.09636168
8
-1343.09657967
9
-1343.09674599
10
-1343.09677247
11
-1343.09691102
12
-1343.09693957
13
-1343.09694698
14
-1343.09696179
15
-1343.09697294
16
-1343.09697657
17
-1343.09697671
18
-1343.09697736
19
-1343.09697766
20
-1343.09697813
21
-1343.09697884
22
-1343.09697884
23
-1343.09697884
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.20973
0.00699583977
b
0.15679
0.00522995145
c
0.15418
0.00514289122
Partial Charges
Atom
Symbol
Charge
1
P
1.667509
2
C
0.751733
3
C
-0.275434
4
C
-0.333133
5
C
-0.054149
6
C
-0.208596
7
C
-0.643612
8
H
0.131691
9
H
0.086097
10
H
0.087544
11
H
0.091463
12
H
0.185733
13
C
0.538798
14
C
-0.341990
15
C
-0.324716
16
C
-0.055337
17
C
-0.142316
18
C
-0.414736
19
H
0.143753
20
H
0.090535
21
H
0.091049
22
H
0.091922
23
H
0.136376
24
C
0.673557
25
C
-0.328721
26
C
-0.329676
27
C
-0.058166
28
C
-0.234432
29
C
-0.486742
30
H
0.137039
31
H
0.087770
32
H
0.088795
33
H
0.089271
34
H
0.144563
35
C
-0.565515
36
C
-0.009586
37
O
-0.403568
38
C
0.168746
39
C
-0.504628
40
H
0.118575
41
H
0.117997
42
H
0.116916
43
H
0.119032
44
H
0.118813
45
O
-0.474676
46
H
0.114453
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.3871
0.0277
2
A
28.2672
0.3149
3
A
32.7373
0.2551
4
A
44.4640
0.4392
5
A
47.0274
0.0372
6
A
49.2973
0.1334
7
A
58.9249
0.2219
8
A
64.3906
0.2292
9
A
69.3039
0.8134
10
A
100.0981
0.9380
11
A
113.3693
7.0392
12
A
136.1431
4.4964
13
A
186.3020
0.2693
14
A
193.5757
2.9743
15
A
195.0878
4.8678
16
A
229.9438
2.2150
17
A
244.3726
0.3787
18
A
253.4828
1.4194
19
A
259.1508
0.0993
20
A
264.8389
0.5077
21
A
284.2578
3.5528
22
A
313.7551
23.3937
23
A
387.1216
0.5818
24
A
406.4677
0.2336
25
A
409.6756
0.0067
26
A
412.6300
0.2026
27
A
443.0579
14.5982
28
A
451.5105
5.6961
29
A
465.0164
20.4044
30
A
519.6882
46.7044
31
A
526.6601
86.2039
32
A
534.9114
65.9557
33
A
541.0280
11.3002
34
A
633.9624
0.2553
35
A
634.6291
0.1940
36
A
635.3351
0.0929
37
A
695.1994
2.6764
38
A
710.8647
28.3501
39
A
712.3154
26.9660
40
A
715.5023
15.3304
41
A
716.7651
19.5658
42
A
720.2097
42.2997
43
A
743.6116
43.0164
44
A
764.1363
16.7112
45
A
767.5018
12.7983
46
A
769.0226
15.5436
47
A
773.5786
24.0032
48
A
811.7576
0.0770
49
A
864.9810
0.1904
50
A
866.8490
1.1774
51
A
872.6769
3.5093
52
A
876.2043
36.8555
53
A
902.3241
141.7332
54
A
948.7959
0.8694
55
A
949.4382
0.5601
56
A
954.4972
0.7418
57
A
995.4253
0.0721
58
A
996.3323
0.0554
59
A
1000.4757
0.2562
60
A
1011.9312
4.2717
61
A
1012.5074
0.1480
62
A
1012.8214
3.6126
63
A
1017.2560
3.9874
64
A
1019.1710
2.1444
65
A
1019.6565
1.0174
66
A
1028.2663
0.4879
67
A
1048.5027
1.8928
68
A
1049.6397
3.7557
69
A
1049.9479
1.6808
70
A
1084.6638
77.8848
71
A
1100.2255
14.5115
72
A
1102.8242
1.8141
73
A
1103.3802
1.0569
74
A
1112.2932
46.9830
75
A
1114.3194
45.3154
76
A
1122.5810
65.2139
77
A
1129.4903
74.3958
78
A
1149.0307
412.4334
79
A
1178.3034
2.7461
80
A
1185.1351
0.3073
81
A
1186.3093
0.2975
82
A
1186.8487
0.2287
83
A
1208.1860
6.1156
84
A
1212.6385
7.4924
85
A
1218.4846
6.2706
86
A
1290.5516
0.8166
87
A
1303.7735
0.8194
88
A
1309.2418
4.9043
89
A
1313.4364
0.9039
90
A
1351.5478
465.8104
91
A
1356.9920
96.9131
92
A
1361.4954
28.8664
93
A
1370.9794
8.9003
94
A
1405.8099
132.4658
95
A
1426.4427
71.6362
96
A
1469.5632
21.9824
97
A
1472.4072
17.5079
98
A
1472.8458
16.1541
99
A
1485.8967
6.2967
100
A
1498.6270
3.9711
101
A
1520.1370
3.4829
102
A
1521.3158
10.9000
103
A
1522.8869
5.9054
104
A
1523.6118
11.8007
105
A
1608.7476
3.6044
106
A
1613.2106
1.9820
107
A
1614.1451
3.1749
108
A
1627.6619
7.7340
109
A
1627.8365
0.3868
110
A
1629.7134
0.7941
111
A
1647.4379
322.8771
112
A
3030.3140
31.5802
113
A
3037.0721
25.1798
114
A
3066.9806
7.2212
115
A
3092.8223
33.3462
116
A
3102.3111
41.2430
117
A
3161.3453
0.8457
118
A
3162.3515
0.0827
119
A
3165.0631
0.0077
120
A
3171.2647
18.9726
121
A
3171.7154
4.8889
122
A
3174.2482
4.9104
123
A
3179.2814
5.2876
124
A
3179.4956
5.0168
125
A
3182.7720
11.2586
126
A
3185.1047
24.3827
127
A
3186.1493
14.0684
128
A
3190.0773
7.8881
129
A
3190.3007
25.7937
130
A
3190.6759
13.3193
131
A
3196.4661
8.2502
132
A
3223.9944
0.1686
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"