WebMO Job Summary
385354: C19H21O3(-1), 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
Method
B3LYP
Stoichiometry
C
19
H
21
O
3
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-962.629753084 Hartree
ZPE
0.354706 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-962.255258 Hartree
Enthalpy
-962.254314 Hartree
Free Energy
-962.325452 Hartree
C
v
77.815 cal/mol-K
Entropy
149.723 cal/mol-K
Dipole Moment
6.6477 Debye
Server
class (386937)
CPU time
159684.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-962.563781042
1
-962.608180649
2
-962.623112867
3
-962.625771483
4
-962.627636841
5
-962.628749398
6
-962.629501525
7
-962.629637599
8
-962.629736025
9
-962.629746873
10
-962.629751223
11
-962.629752332
12
-962.629752659
13
-962.629752849
14
-962.629752948
15
-962.629752991
16
-962.629753048
17
-962.629753084
18
-962.629753084
19
-962.629753084
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.33800
0.01127446642
b
0.20764
0.00692612487
c
0.15539
0.00518325248
Partial Charges
Atom
Symbol
Charge
1
C
0.063909
2
C
0.051616
3
O
-0.788175
4
C
0.765308
5
C
0.022287
6
C
-0.265107
7
C
-0.133355
8
C
-0.308949
9
C
-0.597540
10
H
0.065324
11
H
0.048667
12
H
0.047618
13
H
0.052518
14
H
0.130382
15
C
0.709554
16
C
-0.066774
17
H
0.125463
18
C
-0.342600
19
C
-0.110595
20
C
-0.366464
21
C
-0.295892
22
H
0.073638
23
H
0.050227
24
H
0.048083
25
H
0.053089
26
C
-0.438216
27
C
0.063001
28
C
-0.388830
29
H
0.103401
30
H
0.131033
31
H
0.128191
32
O
-0.318465
33
C
0.073373
34
C
0.063117
35
O
-0.272380
36
H
0.095758
37
H
0.078910
38
H
0.114982
39
H
0.082535
40
H
0.166963
41
H
0.116022
42
H
0.060511
43
H
0.107862
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
24.5571
0.5296
2
A
28.5471
0.2830
3
A
38.2320
1.3405
4
A
43.0068
0.1723
5
A
49.1813
0.8324
6
A
72.9925
8.3112
7
A
78.3531
2.2323
8
A
122.5232
2.1619
9
A
153.8699
4.9940
10
A
184.0558
1.9070
11
A
205.2718
6.4343
12
A
221.5034
0.4537
13
A
222.4206
2.6566
14
A
233.8756
3.8096
15
A
254.6180
1.9888
16
A
272.9393
5.6786
17
A
332.5180
4.2526
18
A
349.1795
6.9315
19
A
360.0910
4.8040
20
A
378.2548
4.3902
21
A
395.7759
4.8098
22
A
416.5496
0.5195
23
A
422.0243
0.0419
24
A
480.7917
4.9468
25
A
502.3931
0.5977
26
A
517.1978
12.6698
27
A
564.5108
23.3231
28
A
619.3646
15.3455
29
A
634.2800
0.0710
30
A
636.1648
0.8463
31
A
641.1604
15.5475
32
A
651.2660
1.7343
33
A
677.2524
0.8069
34
A
705.8424
26.6865
35
A
712.6835
74.8838
36
A
716.9096
7.9306
37
A
748.1357
19.3454
38
A
762.8080
10.5450
39
A
772.1386
9.1573
40
A
780.5937
16.3409
41
A
832.7948
23.6086
42
A
847.9546
0.2063
43
A
853.3902
0.4460
44
A
874.3169
24.2246
45
A
903.0388
23.4504
46
A
911.2155
9.4979
47
A
917.1172
6.6410
48
A
938.9643
10.7299
49
A
948.1188
9.2527
50
A
956.0442
14.0164
51
A
964.9952
0.0654
52
A
971.5369
0.0919
53
A
999.9389
1.8438
54
A
1006.5275
4.7136
55
A
1014.1401
5.8218
56
A
1015.4026
1.2953
57
A
1024.5932
8.4464
58
A
1041.7299
21.1482
59
A
1045.0803
12.4524
60
A
1052.4543
26.4183
61
A
1066.1224
20.2877
62
A
1068.2631
9.1226
63
A
1076.6212
15.4622
64
A
1085.8997
97.4237
65
A
1101.2107
31.7808
66
A
1121.0745
42.9103
67
A
1137.6852
31.0782
68
A
1146.8715
5.2777
69
A
1164.4657
10.9812
70
A
1165.8496
27.8083
71
A
1167.3841
4.7910
72
A
1177.9288
17.7660
73
A
1183.4243
6.3382
74
A
1192.1180
15.2525
75
A
1216.7555
55.5718
76
A
1231.6306
32.8440
77
A
1241.4939
86.4262
78
A
1258.6414
38.9784
79
A
1282.3811
38.6498
80
A
1312.3870
1.4293
81
A
1316.1979
1.0727
82
A
1324.3088
10.5905
83
A
1332.9770
3.0412
84
A
1342.9271
2.4657
85
A
1368.5638
2.0783
86
A
1378.3308
1.7040
87
A
1382.9301
7.1968
88
A
1398.6208
20.5207
89
A
1466.0354
1.1209
90
A
1470.0242
7.6079
91
A
1471.1674
4.5981
92
A
1482.1581
2.9340
93
A
1485.3388
6.8476
94
A
1490.3539
2.9210
95
A
1504.9396
21.0531
96
A
1510.9098
2.2738
97
A
1511.7232
7.0853
98
A
1519.2267
0.3699
99
A
1603.6030
0.8184
100
A
1609.0642
0.4847
101
A
1618.1056
29.5020
102
A
1622.8121
8.7277
103
A
2957.9795
109.7116
104
A
3007.1545
7.8794
105
A
3011.4007
74.5716
106
A
3022.9784
13.8247
107
A
3032.5752
43.7962
108
A
3058.7075
16.7031
109
A
3063.3261
71.4607
110
A
3071.6691
49.5301
111
A
3073.5412
25.1958
112
A
3097.7871
42.1472
113
A
3108.8410
18.9877
114
A
3121.2516
5.1865
115
A
3123.0446
4.3167
116
A
3130.9554
31.9381
117
A
3132.7199
57.4112
118
A
3151.0243
97.5029
119
A
3153.1643
48.3205
120
A
3161.7027
8.4847
121
A
3164.8709
34.8118
122
A
3169.2924
39.9510
123
A
3172.4078
21.6990
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz