WebMO Job Summary
556255: C9H10O2 ethyl benzoate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-499.447760685 Hartree
ZPE
0.172516 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-499.265147 Hartree
Enthalpy
-499.264203 Hartree
Free Energy
-499.311878 Hartree
C
v
37.265 cal/mol-K
Entropy
100.340 cal/mol-K
Dipole Moment
1.9920 Debye
Server
batch (569318)
CPU time
1941.8 sec
Geometry Sequence Energies
Step
Energy
0
-499.414054722
1
-499.444473789
2
-499.447589154
3
-499.447746379
4
-499.447760112
5
-499.447760685
6
-499.447760685
7
-499.447760685
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.75442
0.09187756151
b
0.60491
0.02017762568
c
0.49908
0.01664751686
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
40.2358
0.2529
2
A"
76.5959
1.3362
3
A"
101.1513
0.8908
4
A'
112.5971
1.0950
5
A"
191.3456
1.1383
6
A'
266.8602
5.3545
7
A"
269.6233
0.8171
8
A'
329.5383
3.9967
9
A'
392.6229
9.5588
10
A"
417.3700
0.0003
11
A"
456.0961
0.0044
12
A'
498.9719
1.7651
13
A'
632.5013
0.5244
14
A'
689.5263
6.5088
15
A"
699.3834
0.4078
16
A"
721.3091
73.4007
17
A"
810.0207
1.4218
18
A"
820.6061
1.4132
19
A'
864.8732
5.4555
20
A"
869.0296
0.0393
21
A'
901.2849
3.1948
22
A"
955.5193
1.2813
23
A"
984.5379
0.0970
24
A"
1008.5356
0.1217
25
A'
1020.1266
2.4249
26
A'
1047.3611
3.1802
27
A'
1058.6058
34.5850
28
A'
1108.8591
29.1910
29
A'
1144.1776
84.7081
30
A'
1153.5392
85.4499
31
A"
1192.7575
4.2455
32
A'
1193.9007
0.2189
33
A'
1207.6184
41.4153
34
A'
1304.0241
578.3090
35
A"
1305.9492
0.5206
36
A'
1351.7240
19.7906
37
A'
1367.0463
2.9119
38
A'
1415.8600
8.7629
39
A'
1450.8252
7.8488
40
A'
1497.4723
15.2764
41
A"
1517.0570
5.4681
42
A'
1527.0073
2.6071
43
A'
1541.0335
2.2683
44
A'
1547.0112
2.8796
45
A'
1641.9664
4.7449
46
A'
1662.1793
13.0442
47
A'
1796.3540
221.9157
48
A'
3060.5879
17.0704
49
A'
3072.7927
17.9341
50
A"
3110.4521
5.9497
51
A'
3131.4591
27.0807
52
A"
3140.1834
40.6276
53
A'
3184.9102
0.2715
54
A'
3196.8733
16.7475
55
A'
3207.5435
25.4893
56
A'
3226.2313
5.8106
57
A'
3232.3132
3.8514
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492