WebMO Job Summary
379051: C13H20O2N2 novocaine, Optimize + Vib Freq - 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
13
H
20
N
2
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-767.386812799 Hartree
ZPE
0.320376 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-767.048365 Hartree
Enthalpy
-767.047420 Hartree
Free Energy
-767.114660 Hartree
C
v
67.060 cal/mol-K
Entropy
141.519 cal/mol-K
Dipole Moment
3.7921 Debye
Server
batch (390235)
CPU time
11416 sec
Geometry Sequence Energies
Step
Energy
0
-767.341466055
1
-767.378472790
2
-767.384301651
3
-767.385428901
4
-767.386244840
5
-767.386536492
6
-767.386687165
7
-767.386768866
8
-767.386792653
9
-767.386805110
10
-767.386811514
11
-767.386812186
12
-767.386812424
13
-767.386812580
14
-767.386812655
15
-767.386812723
16
-767.386812775
17
-767.386812799
18
-767.386812799
19
-767.386812799
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.35136
0.04507651757
b
0.14510
0.00484001502
c
0.13479
0.00449611044
Partial Charges
Atom
Symbol
Charge
1
C
-0.028422
2
O
-0.495089
3
C
0.591746
4
C
0.044425
5
C
-0.161007
6
C
-0.182771
7
C
0.334003
8
C
-0.181370
9
C
-0.168080
10
H
0.151262
11
H
0.121179
12
N
-0.790193
13
H
0.326639
14
H
0.327200
15
H
0.123286
16
H
0.159978
17
O
-0.503687
18
C
-0.146423
19
N
-0.382015
20
C
-0.140627
21
C
-0.429064
22
H
0.150223
23
H
0.133407
24
H
0.155073
25
H
0.132242
26
H
0.135724
27
C
-0.113873
28
C
-0.446784
29
H
0.141051
30
H
0.148661
31
H
0.155182
32
H
0.136405
33
H
0.111182
34
H
0.145272
35
H
0.123486
36
H
0.160062
37
H
0.161716
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.0338
0.5511
2
A
26.1569
0.4208
3
A
42.6954
0.4849
4
A
53.2903
0.4112
5
A
63.3100
1.1598
6
A
91.3272
0.3864
7
A
103.9707
0.8825
8
A
135.6295
0.3968
9
A
157.0111
1.2835
10
A
178.2551
0.5736
11
A
207.3954
1.3207
12
A
224.7468
1.9776
13
A
231.9674
0.4219
14
A
267.7174
0.8509
15
A
301.1630
9.3059
16
A
328.8327
9.5275
17
A
342.3584
1.7728
18
A
346.0131
20.7479
19
A
366.4423
0.6851
20
A
391.2352
1.6442
21
A
417.2380
8.0125
22
A
422.3065
0.0766
23
A
465.8872
9.0280
24
A
499.7950
2.8352
25
A
502.7326
166.7588
26
A
551.5982
344.4967
27
A
569.0543
0.8150
28
A
635.2042
2.2581
29
A
653.6566
1.5903
30
A
702.8133
8.2487
31
A
767.7633
33.2288
32
A
776.9201
10.5764
33
A
789.9326
8.1260
34
A
812.2260
1.8190
35
A
821.4709
1.5199
36
A
828.1459
1.0333
37
A
833.5507
1.8678
38
A
849.0333
34.9196
39
A
875.0350
2.7253
40
A
939.9078
1.9772
41
A
963.0006
0.0232
42
A
981.8142
0.4096
43
A
1008.5462
13.2022
44
A
1022.0175
10.7216
45
A
1033.1298
23.9873
46
A
1083.5263
4.9476
47
A
1090.6599
7.1663
48
A
1092.3227
35.9708
49
A
1104.9769
51.7143
50
A
1113.3259
4.0275
51
A
1132.0694
15.6879
52
A
1148.8495
256.4922
53
A
1158.7578
24.7090
54
A
1163.0163
6.0539
55
A
1208.4488
218.1424
56
A
1223.9451
14.3549
57
A
1254.2481
36.6172
58
A
1275.9837
40.4789
59
A
1304.9727
657.8223
60
A
1319.2655
16.5567
61
A
1336.0764
51.4003
62
A
1347.2872
20.8051
63
A
1348.9954
27.7202
64
A
1361.0545
24.1296
65
A
1382.0943
5.0976
66
A
1385.1443
8.2912
67
A
1407.3551
16.0978
68
A
1423.3718
35.9502
69
A
1436.7601
32.9142
70
A
1442.3888
14.6616
71
A
1465.7592
1.2680
72
A
1486.9472
15.2704
73
A
1513.3064
1.1740
74
A
1517.6163
0.0930
75
A
1521.8060
4.4139
76
A
1528.1618
0.7463
77
A
1530.5899
4.6069
78
A
1540.6752
3.4234
79
A
1546.7774
3.5443
80
A
1549.3117
5.6069
81
A
1566.8897
22.0868
82
A
1627.3312
9.1167
83
A
1669.1878
143.7483
84
A
1695.1435
205.9540
85
A
1789.2838
241.3831
86
A
2919.5526
74.8183
87
A
2944.3597
83.0009
88
A
3010.2275
45.4472
89
A
3047.3754
36.7984
90
A
3049.1256
25.6931
91
A
3053.6023
28.1862
92
A
3071.3530
11.9492
93
A
3077.3399
19.6444
94
A
3089.3094
28.1528
95
A
3115.9131
48.2728
96
A
3119.4182
39.7607
97
A
3127.2374
21.2834
98
A
3130.0070
45.9802
99
A
3131.8189
36.7302
100
A
3179.4573
17.9173
101
A
3180.6500
21.9304
102
A
3223.5295
3.7725
103
A
3230.5792
3.7626
104
A
3564.2908
32.5812
105
A
3665.7705
12.8221
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET