WebMO Job Summary
514818: C10H12O2 phenyl butanoate 2, 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
10
H
12
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-538.753689668 Hartree
ZPE
0.199938 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-538.543007 Hartree
Enthalpy
-538.542062 Hartree
Free Energy
-538.591583 Hartree
C
v
40.585 cal/mol-K
Entropy
104.225 cal/mol-K
Dipole Moment
1.5760 Debye
Server
batch (527858)
CPU time
1552.4 sec
Geometry Sequence Energies
Step
Energy
0
-538.753689668
1
-538.753689668
2
-538.753689668
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.38178
0.11280403859
b
0.38133
0.01271979964
c
0.34487
0.01150362495
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-16.1610
1.1196
2
A"
34.9824
0.1065
3
A"
50.8014
0.1728
4
A'
94.2807
0.3882
5
A"
108.7030
2.3522
6
A'
223.7162
4.5712
7
A"
246.3720
0.0747
8
A"
255.2200
0.2313
9
A'
287.1037
3.5307
10
A'
354.9464
7.2606
11
A'
376.8173
0.6176
12
A"
421.8803
0.0288
13
A"
515.5623
5.0790
14
A"
568.9003
0.4376
15
A'
581.3799
2.1289
16
A'
627.0396
0.9590
17
A"
701.6707
11.7435
18
A'
735.1538
6.7703
19
A"
754.9934
6.2755
20
A"
773.8470
54.5594
21
A'
807.9694
6.1468
22
A"
849.9872
0.0077
23
A"
893.5450
0.8337
24
A'
912.8406
2.1252
25
A"
924.3882
7.0802
26
A'
957.5432
13.0541
27
A"
970.2181
0.1003
28
A"
995.0105
0.9178
29
A'
1019.0768
2.3835
30
A'
1056.3377
2.4129
31
A'
1058.5705
6.1824
32
A'
1112.1102
8.2486
33
A'
1131.8171
16.7838
34
A"
1133.6250
1.5609
35
A'
1179.8632
233.6836
36
A'
1191.0134
14.0163
37
A'
1197.8738
147.7126
38
A'
1242.1068
447.4045
39
A"
1265.4478
0.0546
40
A"
1338.8657
0.0531
41
A'
1341.0686
65.3099
42
A'
1345.6866
3.2207
43
A'
1366.4463
49.6337
44
A'
1423.6067
50.9392
45
A'
1444.2550
1.3994
46
A'
1489.9238
11.6320
47
A'
1503.8984
3.3314
48
A'
1519.5528
4.7135
49
A"
1530.6073
6.4629
50
A'
1537.6463
49.8756
51
A'
1538.6886
50.9732
52
A'
1645.3550
20.0947
53
A'
1660.7175
20.7043
54
A'
1827.7127
195.1418
55
A'
3040.9187
20.4139
56
A'
3043.6281
15.2956
57
A'
3061.9868
22.0979
58
A"
3069.4134
3.0492
59
A"
3090.0302
0.0135
60
A"
3113.1575
63.4578
61
A'
3117.3896
38.3011
62
A'
3186.2177
0.1909
63
A'
3195.5122
16.8268
64
A'
3208.7822
28.6170
65
A'
3218.4566
7.6748
66
A'
3290.3779
2.9716
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE