WebMO Job Summary
379420: C21H30O2 THC, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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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
21
H
30
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-968.759262097 Hartree
ZPE
0.470114 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-968.265563 Hartree
Enthalpy
-968.264619 Hartree
Free Energy
-968.342469 Hartree
C
v
92.022 cal/mol-K
Entropy
163.850 cal/mol-K
Dipole Moment
0.8705 Debye
Server
batch (390605)
CPU time
27271.9 sec
Geometry Sequence Energies
Step
Energy
0
-968.729025684
1
-968.756422774
2
-968.758735741
3
-968.758999019
4
-968.759131691
5
-968.759187092
6
-968.759219581
7
-968.759230729
8
-968.759237802
9
-968.759243041
10
-968.759249998
11
-968.759262994
12
-968.759260043
13
-968.759260700
14
-968.759262160
15
-968.759262098
16
-968.759262097
17
-968.759262097
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.43781
0.01460376965
b
0.11144
0.00371723828
c
0.10007
0.00333797590
Partial Charges
Atom
Symbol
Charge
1
C
-0.192945
2
C
0.067208
3
C
0.332785
4
C
-0.262073
5
C
0.180899
6
C
-0.261868
7
C
0.292261
8
O
-0.652112
9
H
0.407487
10
H
0.100941
11
C
-0.352087
12
C
-0.247909
13
C
-0.244668
14
C
-0.246781
15
C
-0.441423
16
H
0.141641
17
H
0.141424
18
H
0.140397
19
H
0.129938
20
H
0.132086
21
H
0.127528
22
H
0.124908
23
H
0.131994
24
H
0.138388
25
H
0.140553
26
H
0.134920
27
H
0.121826
28
O
-0.567231
29
C
0.306850
30
C
-0.463854
31
H
0.145570
32
H
0.156335
33
H
0.151303
34
C
-0.466001
35
H
0.145703
36
H
0.161850
37
H
0.152881
38
C
-0.120231
39
C
-0.279348
40
C
-0.328321
41
C
0.179931
42
C
-0.179935
43
H
0.143423
44
C
-0.511191
45
H
0.146498
46
H
0.146967
47
H
0.152076
48
H
0.141410
49
H
0.138458
50
H
0.137134
51
H
0.134007
52
H
0.138156
53
H
0.152244
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
15.3858
0.0244
2
A
24.8606
0.1527
3
A
45.1036
0.0047
4
A
62.2529
0.5051
5
A
69.3027
0.0941
6
A
88.8608
0.8630
7
A
98.0247
0.0400
8
A
127.8165
0.4875
9
A
132.6492
0.1544
10
A
151.7262
0.5824
11
A
159.5804
0.0442
12
A
181.4412
0.5942
13
A
196.8728
0.9072
14
A
208.8868
0.6686
15
A
223.0595
0.2763
16
A
233.0659
0.0510
17
A
246.5907
0.2744
18
A
249.4680
0.0014
19
A
256.2899
0.1049
20
A
271.0313
1.0831
21
A
287.6379
1.2436
22
A
292.7726
2.0464
23
A
314.3743
5.0598
24
A
323.1673
1.0812
25
A
343.0285
6.8155
26
A
356.4880
64.0670
27
A
381.8909
8.9480
28
A
387.7057
8.6863
29
A
417.9756
1.6708
30
A
431.1228
2.5222
31
A
447.1029
0.5234
32
A
475.3595
0.5431
33
A
493.6775
2.5514
34
A
505.2164
3.5756
35
A
537.1860
0.2901
36
A
551.7909
1.1305
37
A
569.9653
1.4709
38
A
607.3430
5.1949
39
A
622.8010
2.2340
40
A
637.0487
0.1650
41
A
668.6288
7.9987
42
A
701.4859
5.5117
43
A
725.1151
2.4537
44
A
739.6114
2.1408
45
A
767.1946
1.1947
46
A
785.3083
1.4225
47
A
798.7331
18.4477
48
A
802.4825
2.3529
49
A
821.5632
2.2700
50
A
851.5111
5.1934
51
A
860.6911
4.8708
52
A
863.1643
16.9447
53
A
902.2737
7.5153
54
A
910.7533
4.8911
55
A
930.2996
5.5280
56
A
942.8404
4.3883
57
A
951.4758
0.5162
58
A
982.8890
7.4200
59
A
991.5425
2.0560
60
A
1013.4181
0.9627
61
A
1020.5923
18.5511
62
A
1022.5469
1.8182
63
A
1030.0725
5.8029
64
A
1039.3302
5.0116
65
A
1047.3543
7.0100
66
A
1059.3942
3.0155
67
A
1071.5844
3.1402
68
A
1072.4291
108.0035
69
A
1079.1574
12.1044
70
A
1115.7007
4.5198
71
A
1129.3172
1.5482
72
A
1135.1253
39.6743
73
A
1137.7144
21.1858
74
A
1167.4386
64.5095
75
A
1170.8485
0.7180
76
A
1185.9261
8.2693
77
A
1208.8796
14.7727
78
A
1213.0019
60.9577
79
A
1224.6424
49.3299
80
A
1240.6329
7.0212
81
A
1247.9928
12.9545
82
A
1271.3128
27.7654
83
A
1273.8059
2.6995
84
A
1281.4398
29.4222
85
A
1297.3123
55.8460
86
A
1304.1058
4.5608
87
A
1312.3692
26.0643
88
A
1317.2498
10.4494
89
A
1342.7274
0.1146
90
A
1346.1253
12.1958
91
A
1347.4192
5.5384
92
A
1351.6572
1.7276
93
A
1364.8443
23.3661
94
A
1368.3583
3.0043
95
A
1381.1210
73.9099
96
A
1395.9849
8.4148
97
A
1399.3701
14.3686
98
A
1409.8777
1.4193
99
A
1416.9565
6.6366
100
A
1421.6147
1.1979
101
A
1430.5508
13.0252
102
A
1439.9463
1.4906
103
A
1441.4358
0.7845
104
A
1447.1586
18.9844
105
A
1475.3559
106.1426
106
A
1506.8186
6.2013
107
A
1508.6686
2.0118
108
A
1509.7672
0.0471
109
A
1512.7910
0.1601
110
A
1515.0048
0.2776
111
A
1520.1882
2.6770
112
A
1521.5328
6.2215
113
A
1522.0755
1.5577
114
A
1525.7187
2.6908
115
A
1529.9310
5.6282
116
A
1530.0183
4.7199
117
A
1534.0490
0.1659
118
A
1540.1747
2.7689
119
A
1543.0897
3.9187
120
A
1553.0050
31.3052
121
A
1630.0474
100.1573
122
A
1673.9175
131.0093
123
A
1741.7581
3.6490
124
A
2962.1655
18.2557
125
A
2999.6463
35.6743
126
A
3011.7396
10.9570
127
A
3016.9832
10.3267
128
A
3021.5483
55.1985
129
A
3024.8523
9.2428
130
A
3029.2862
5.3253
131
A
3030.0302
36.0138
132
A
3035.0721
19.5042
133
A
3037.6261
65.0605
134
A
3041.1260
59.6154
135
A
3046.4846
50.5289
136
A
3055.1002
5.6471
137
A
3058.4517
13.8635
138
A
3063.7037
26.7132
139
A
3063.9549
26.1074
140
A
3065.9382
10.3385
141
A
3084.9600
60.8053
142
A
3090.0082
46.9310
143
A
3105.6852
68.6314
144
A
3110.5230
44.0385
145
A
3120.5507
22.6919
146
A
3126.4568
8.9798
147
A
3132.6075
26.6133
148
A
3139.5427
20.0508
149
A
3140.0032
35.6179
150
A
3153.0689
21.0822
151
A
3203.6617
6.0524
152
A
3220.9003
12.7049
153
A
3751.3925
36.8960
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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