WebMO Job Summary
672871: C9H11O2N UW-Bootcamp ethyl 4-aminobenzoate, 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 Geom=Connectivity
Stoichiometry
C
9
H
11
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-554.980892998 Hartree
ZPE
0.187462 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.781817 Hartree
Enthalpy
-554.780873 Hartree
Free Energy
-554.831616 Hartree
C
v
43.536 cal/mol-K
Entropy
106.797 cal/mol-K
Dipole Moment
3.5080 Debye
Server
batch (686208)
CPU time
27801.1 sec
Geometry Sequence Energies
Step
Energy
0
-554.945367441
1
-554.977454002
2
-554.980627226
3
-554.980849215
4
-554.980884748
5
-554.980882915
6
-554.980891407
7
-554.980892749
8
-554.980892948
9
-554.980892998
10
-554.980892998
11
-554.980892998
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.60456
0.08687876998
b
0.44081
0.01470383888
c
0.37888
0.01263807644
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
41.6903
0.6810
2
A
77.3897
2.8303
3
A
85.3228
0.1988
4
A
101.8383
2.0247
5
A
143.5664
0.7209
6
A
246.9085
3.7066
7
A
254.6555
0.2347
8
A
300.6624
7.5742
9
A
308.9162
5.5388
10
A
334.9082
16.1952
11
A
379.1117
5.9073
12
A
392.2063
1.2839
13
A
423.3838
0.0381
14
A
493.9102
219.3013
15
A
505.4947
2.8443
16
A
534.8771
207.6632
17
A
630.7212
3.6801
18
A
654.6742
1.6323
19
A
707.8573
13.1367
20
A
782.8107
38.7414
21
A
813.2479
0.8679
22
A
823.2889
0.1682
23
A
825.7385
1.2555
24
A
854.7859
28.2375
25
A
866.1543
5.0053
26
A
890.7818
3.1771
27
A
972.5280
0.2460
28
A
985.2103
0.3275
29
A
1027.8388
0.8812
30
A
1037.5820
35.8967
31
A
1076.7810
16.6893
32
A
1127.2615
214.5019
33
A
1136.2649
65.4890
34
A
1152.3950
1.7671
35
A
1178.3922
3.2669
36
A
1197.3156
209.1922
37
A
1283.8066
623.9763
38
A
1295.4821
0.8666
39
A
1311.8743
36.1522
40
A
1338.1958
30.7454
41
A
1359.4345
1.4574
42
A
1399.7689
14.0632
43
A
1424.8274
8.5033
44
A
1471.1141
13.2547
45
A
1487.5077
7.1886
46
A
1498.8491
3.5786
47
A
1518.4513
7.9082
48
A
1549.3021
32.7516
49
A
1608.5081
10.0290
50
A
1644.8422
124.0207
51
A
1661.3914
247.1717
52
A
1742.2516
310.3739
53
A
3034.0339
20.0071
54
A
3049.6567
17.3869
55
A
3081.1619
1.4263
56
A
3098.0893
28.1859
57
A
3109.0183
38.5250
58
A
3157.7045
12.7004
59
A
3158.5847
17.0670
60
A
3195.9113
2.7561
61
A
3203.5664
2.2601
62
A
3568.7171
39.8720
63
A
3667.9025
21.3758
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Mondays are the potholes in the road of life. -- Tom Wilson