WebMO Job Summary
611579: C9H11O2N benzocaine, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
11
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-554.980892983 Hartree
ZPE
0.187464 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.781816 Hartree
Enthalpy
-554.780872 Hartree
Free Energy
-554.831616 Hartree
C
v
43.534 cal/mol-K
Entropy
106.800 cal/mol-K
Dipole Moment
3.5062 Debye
Server
batch (624860)
CPU time
26410.9 sec
Geometry Sequence Energies
Step
Energy
0
-554.945372775
1
-554.977452810
2
-554.980627781
3
-554.980850182
4
-554.980887333
5
-554.980889661
6
-554.980892335
7
-554.980892796
8
-554.980892983
9
-554.980892983
10
-554.980892983
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.60458
0.08687943711
b
0.44081
0.01470383888
c
0.37888
0.01263807644
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
41.6114
0.6779
2
A
77.3401
2.8303
3
A
85.3476
0.2032
4
A
101.8424
2.0213
5
A
143.5823
0.7224
6
A
246.9100
3.7133
7
A
254.6465
0.2210
8
A
300.6846
7.5745
9
A
308.9065
5.5346
10
A
334.8143
16.2219
11
A
379.1093
5.9119
12
A
392.2099
1.2838
13
A
423.3898
0.0383
14
A
494.2151
215.4064
15
A
505.4939
2.8502
16
A
535.4046
211.8270
17
A
630.7259
3.6306
18
A
654.6798
1.6321
19
A
707.8564
13.1299
20
A
782.8185
38.7764
21
A
813.2343
0.8735
22
A
823.2892
0.1676
23
A
825.7296
1.2492
24
A
854.8035
28.2713
25
A
866.1707
5.0086
26
A
890.7305
3.1919
27
A
972.5105
0.2458
28
A
985.1937
0.3270
29
A
1027.8632
0.8708
30
A
1037.5494
36.0500
31
A
1076.8616
16.7159
32
A
1127.2479
213.5759
33
A
1136.2884
65.9796
34
A
1152.3852
1.7643
35
A
1178.3725
3.2687
36
A
1197.3070
209.0452
37
A
1283.7687
624.3222
38
A
1295.4603
0.8686
39
A
1311.7680
35.9093
40
A
1338.2265
30.6700
41
A
1359.4634
1.4657
42
A
1399.7495
14.0753
43
A
1424.8191
8.5021
44
A
1471.0787
13.2701
45
A
1487.5076
7.1896
46
A
1498.8423
3.5765
47
A
1518.4289
7.9086
48
A
1549.3040
32.7327
49
A
1608.6003
10.0322
50
A
1644.8210
124.3320
51
A
1661.3941
246.4768
52
A
1742.2204
310.3233
53
A
3034.0483
20.0058
54
A
3049.7469
17.3654
55
A
3081.2559
1.4033
56
A
3098.0897
28.1863
57
A
3109.0783
38.5323
58
A
3157.7363
12.6506
59
A
3158.6012
17.1114
60
A
3195.9624
2.7528
61
A
3203.6013
2.2591
62
A
3568.5687
39.7731
63
A
3667.7059
21.3436
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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