WebMO Job Summary
324169: Ethyl Propionate, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-347.022137464 Hartree
ZPE
0.147647 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.865837 Hartree
Enthalpy
-346.864893 Hartree
Free Energy
-346.908683 Hartree
C
v
29.060 cal/mol-K
Entropy
92.165 cal/mol-K
Dipole Moment
1.8367 Debye
Server
batch (331922)
CPU time
576.9 sec
Geometry Sequence Energies
Step
Energy
0
-346.991994173
1
-347.019045243
2
-347.021862942
3
-347.022007260
4
-347.021667857
5
-347.022068341
6
-347.021000132
7
-347.022082488
8
-347.022119564
9
-347.022127007
10
-347.022135845
11
-347.022137393
12
-347.022137464
13
-347.022137464
14
-347.022137464
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.85506
0.26201659816
b
1.25789
0.04195869397
c
1.11420
0.03716571149
Partial Charges
Atom
Symbol
Charge
1
C
-0.031174
2
C
-0.460002
3
H
0.160751
4
H
0.152055
5
H
0.160750
6
O
-0.464511
7
C
0.623294
8
C
-0.352952
9
C
-0.434842
10
H
0.141949
11
H
0.162003
12
H
0.162040
13
H
0.171243
14
H
0.171258
15
O
-0.478345
16
H
0.158245
17
H
0.158236
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.8967
0.0142
2
A
66.9875
0.1815
3
A
133.1330
3.7299
4
A
152.3609
1.8912
5
A
220.2181
0.7403
6
A
266.1947
1.3038
7
A
287.2900
7.7637
8
A
360.8268
7.8781
9
A
455.3719
4.0331
10
A
577.1654
2.6989
11
A
668.5997
2.1079
12
A
815.0951
8.1990
13
A
822.1458
3.0240
14
A
882.6975
10.6062
15
A
913.4448
2.5701
16
A
1019.9082
0.5540
17
A
1059.4146
29.4818
18
A
1113.3516
22.7878
19
A
1119.6272
0.3491
20
A
1149.4846
15.8538
21
A
1193.2643
4.3696
22
A
1229.7483
477.3582
23
A
1293.4059
0.0340
24
A
1306.0504
0.5293
25
A
1392.0293
65.8541
26
A
1422.2624
17.4869
27
A
1446.1885
2.4410
28
A
1452.4136
4.9716
29
A
1493.1066
10.2205
30
A
1516.7389
5.3397
31
A
1525.4609
5.6242
32
A
1527.1464
3.2551
33
A
1531.2725
8.5211
34
A
1547.4314
4.9300
35
A
1823.8551
200.0886
36
A
3052.8966
13.1189
37
A
3060.9749
18.6570
38
A
3066.6454
22.4630
39
A
3072.4816
17.2238
40
A
3082.5314
6.7999
41
A
3110.1044
7.1176
42
A
3131.4607
25.9362
43
A
3134.9083
26.1714
44
A
3140.5517
36.9533
45
A
3142.5707
28.8054
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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