WebMO Job Summary
556499: C9H10O2 ethyl benzoate in water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
10
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-499.606929844 Hartree
ZPE
0.170742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-499.426028 Hartree
Enthalpy
-499.425084 Hartree
Free Energy
-499.472953 Hartree
C
v
37.515 cal/mol-K
Entropy
100.750 cal/mol-K
Dipole Moment
2.9191 Debye
Server
batch (569562)
CPU time
12078.8 sec
Geometry Sequence Energies
Step
Energy
0
-499.606644543
1
-499.606922645
2
-499.606928714
3
-499.606929844
4
-499.606929844
5
-499.606929844
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.75720
0.09197029233
b
0.60658
0.02023333089
c
0.50031
0.01668854525
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
37.9940
0.9369
2
A"
74.8858
1.5699
3
A"
96.8159
2.8997
4
A'
112.9840
2.8048
5
A"
186.9197
1.6610
6
A"
263.5582
1.1294
7
A'
265.9338
8.8540
8
A'
326.9039
6.3251
9
A'
391.1008
11.6390
10
A"
414.3070
0.0047
11
A"
453.4883
0.7666
12
A'
498.1423
2.5528
13
A'
632.8261
0.6454
14
A'
687.3019
9.7662
15
A"
700.2316
29.2993
16
A"
721.5896
139.4638
17
A"
813.6401
0.0245
18
A"
826.4354
1.8221
19
A'
862.0519
11.1687
20
A"
862.2914
0.0082
21
A'
882.8976
9.6865
22
A"
961.5081
2.2959
23
A"
998.6181
0.0158
24
A'
1017.2801
15.0330
25
A"
1017.2910
0.0416
26
A'
1026.0850
43.5357
27
A'
1044.2167
53.2658
28
A'
1098.3227
59.0220
29
A'
1124.1244
128.8162
30
A'
1139.8722
139.6074
31
A"
1174.1317
6.7215
32
A'
1182.3103
1.2936
33
A'
1192.9883
68.3334
34
A'
1273.3659
767.7541
35
A"
1295.6813
1.5802
36
A'
1332.2532
20.1993
37
A'
1351.0979
14.8637
38
A'
1399.1481
17.9346
39
A'
1419.1418
7.7958
40
A"
1477.0286
10.4498
41
A'
1483.0056
20.5775
42
A'
1485.2161
2.7378
43
A'
1509.7018
17.7409
44
A'
1525.6354
1.3111
45
A'
1616.3814
17.5941
46
A'
1635.6937
31.9774
47
A'
1708.2837
614.9639
48
A'
3036.8377
22.3213
49
A'
3057.2210
26.3397
50
A"
3090.9242
0.0279
51
A'
3102.8613
34.7815
52
A"
3113.9629
62.6444
53
A'
3169.4059
0.2665
54
A'
3179.1843
14.3960
55
A'
3188.3121
21.6928
56
A'
3199.4764
11.1246
57
A'
3208.1088
4.7313
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON