WebMO Job Summary
379831: C18H20O ax Ph eq OPh, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
18
H
20
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-773.187608025 Hartree
ZPE
0.338230 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-772.833764 Hartree
Enthalpy
-772.832820 Hartree
Free Energy
-772.893995 Hartree
C
v
63.902 cal/mol-K
Entropy
128.755 cal/mol-K
Dipole Moment
1.5710 Debye
Server
batch (391016)
CPU time
14343.1 sec
Geometry Sequence Energies
Step
Energy
0
-773.143506764
1
-773.181978453
2
-773.185354052
3
-773.185427117
4
-773.185828201
5
-773.186244204
6
-773.183832904
7
-773.186721761
8
-773.187059736
9
-773.187348261
10
-773.187537973
11
-773.187586184
12
-773.187603066
13
-773.187606820
14
-773.187607449
15
-773.187608025
16
-773.187608025
17
-773.187608025
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.02016
0.03402887474
b
0.15517
0.00517591407
c
0.14990
0.00500012579
Partial Charges
Atom
Symbol
Charge
1
C
-0.277257
2
C
0.147520
3
C
-0.290959
4
C
-0.288878
5
C
-0.165065
6
C
-0.279032
7
H
0.143545
8
H
0.130007
9
H
0.139614
10
C
0.172568
11
C
-0.195164
12
C
-0.130866
13
C
-0.130404
14
C
-0.127822
15
C
-0.185206
16
H
0.124120
17
H
0.128034
18
H
0.127958
19
H
0.128585
20
H
0.128511
21
H
0.132537
22
H
0.144680
23
H
0.154369
24
H
0.145532
25
H
0.123689
26
O
-0.546653
27
C
0.379556
28
C
-0.179390
29
C
-0.131861
30
C
-0.134965
31
C
-0.138901
32
C
-0.191111
33
H
0.130150
34
H
0.126558
35
H
0.123016
36
H
0.127905
37
H
0.134472
38
H
0.155384
39
H
0.145224
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
24.6323
0.0504
2
A
31.9814
0.0770
3
A
45.6275
0.0714
4
A
65.5934
0.2324
5
A
91.5183
0.0362
6
A
146.3211
0.1862
7
A
179.6676
0.2453
8
A
214.7620
0.4833
9
A
235.6423
0.5197
10
A
254.2717
0.2624
11
A
300.3592
1.4964
12
A
329.2724
3.2612
13
A
351.7709
0.4717
14
A
392.6438
0.9620
15
A
419.6045
0.0291
16
A
423.8619
0.0374
17
A
441.3900
0.7113
18
A
464.6659
0.5463
19
A
500.6217
0.3667
20
A
519.8212
2.3833
21
A
521.9964
5.1291
22
A
565.1817
2.8422
23
A
597.8690
2.1130
24
A
631.3689
0.6456
25
A
635.7647
0.0296
26
A
686.3850
0.9767
27
A
703.0852
9.2508
28
A
716.4157
16.8726
29
A
742.4306
26.8036
30
A
764.5752
52.2527
31
A
795.8733
5.0341
32
A
799.8104
3.6106
33
A
829.2253
1.7920
34
A
832.6208
0.7198
35
A
844.3872
20.1181
36
A
860.9558
0.0293
37
A
891.8384
4.5301
38
A
894.6974
3.2123
39
A
917.5786
3.0128
40
A
930.9736
4.0568
41
A
955.6039
0.0198
42
A
962.0320
2.0545
43
A
969.1911
0.1726
44
A
980.2998
0.2186
45
A
992.0971
8.1575
46
A
995.0820
5.2113
47
A
1013.3106
0.2490
48
A
1017.9074
0.6317
49
A
1043.9560
4.8651
50
A
1054.8391
1.0015
51
A
1062.1921
12.2294
52
A
1080.6197
124.8353
53
A
1095.5417
1.8477
54
A
1106.6459
2.7334
55
A
1116.0440
6.4006
56
A
1123.2869
4.2346
57
A
1126.0107
4.8431
58
A
1158.7584
1.8667
59
A
1188.7501
3.2069
60
A
1193.9417
0.0966
61
A
1203.0622
2.7683
62
A
1207.9647
21.7640
63
A
1220.5779
2.5660
64
A
1230.5023
0.6003
65
A
1271.9429
7.4305
66
A
1286.0343
367.2146
67
A
1305.6614
6.3063
68
A
1328.7894
4.3937
69
A
1337.1159
1.5940
70
A
1348.5030
36.3964
71
A
1354.1268
1.2486
72
A
1362.2973
2.6496
73
A
1370.7878
11.7559
74
A
1374.7824
6.8391
75
A
1384.9105
3.1736
76
A
1394.3295
0.6865
77
A
1409.2166
9.3415
78
A
1412.5531
16.2241
79
A
1429.8725
31.6650
80
A
1495.1385
4.8139
81
A
1504.4832
0.4280
82
A
1512.7151
2.2943
83
A
1519.6777
7.7675
84
A
1525.3483
12.0077
85
A
1536.6981
1.1065
86
A
1545.6637
138.2898
87
A
1548.4476
8.6494
88
A
1641.1017
1.6421
89
A
1643.0617
25.0354
90
A
1663.6914
103.8920
91
A
1664.6636
6.2621
92
A
3010.7691
16.0278
93
A
3016.5071
11.2714
94
A
3029.1884
17.7384
95
A
3040.3779
71.4379
96
A
3054.9762
16.5731
97
A
3063.9429
18.9403
98
A
3082.0078
34.9566
99
A
3096.2525
33.6791
100
A
3098.8268
24.1938
101
A
3105.8181
63.1991
102
A
3174.0556
7.9154
103
A
3181.6085
4.1267
104
A
3183.4053
0.5484
105
A
3189.2029
16.5993
106
A
3193.2860
31.1361
107
A
3206.5044
43.9838
108
A
3206.9103
28.5769
109
A
3215.2067
13.5032
110
A
3222.2435
12.1509
111
A
3227.9015
12.2383
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE