WebMO Job Summary
261959: C5H10O2 propyl acetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
5
H
10
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-347.136496164 Hartree
ZPE
0.145796 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.981855 Hartree
Enthalpy
-346.980911 Hartree
Free Energy
-347.025314 Hartree
C
v
29.331 cal/mol-K
Entropy
93.454 cal/mol-K
Dipole Moment
2.1894 Debye
Server
class (262904)
CPU time
1901.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-347.106080084
1
-347.133458868
2
-347.136323616
3
-347.136484016
4
-347.136495600
5
-347.136496164
6
-347.136496164
7
-347.136496164
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.80779
0.26043984068
b
1.15526
0.03853532566
c
1.03204
0.03442514888
Partial Charges
Atom
Symbol
Charge
1
C
-0.529850
2
C
0.671508
3
O
-0.399563
4
C
-0.032917
5
C
-0.054906
6
C
-0.449530
7
H
0.121077
8
H
0.117334
9
H
0.117334
10
H
0.105609
11
H
0.105609
12
H
0.127837
13
H
0.127837
14
O
-0.455196
15
H
0.147174
16
H
0.140322
17
H
0.140322
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
44.5015
0.4014
2
A"
57.4380
0.1474
3
A"
83.1558
0.8217
4
A'
135.5160
2.7778
5
A"
194.4365
4.8778
6
A"
231.3358
0.0070
7
A'
311.5663
3.5013
8
A'
336.5933
8.2662
9
A'
481.4193
1.1721
10
A"
611.2325
4.7199
11
A'
639.7821
5.3268
12
A"
764.3180
1.6083
13
A'
894.7982
3.1138
14
A"
897.3552
1.1138
15
A'
919.7571
18.5732
16
A'
985.7578
6.4954
17
A'
1041.2437
5.5068
18
A'
1057.5751
137.0174
19
A"
1069.6703
5.8468
20
A'
1148.4150
0.8810
21
A"
1184.7459
1.0069
22
A'
1260.1999
437.1145
23
A"
1271.8408
0.6573
24
A"
1319.7125
0.1388
25
A'
1338.6443
0.7830
26
A'
1397.7044
37.7395
27
A'
1416.3687
13.1672
28
A'
1425.2815
2.2829
29
A'
1472.3230
16.0611
30
A"
1478.7463
8.6955
31
A'
1495.5656
1.3582
32
A"
1501.7858
7.8804
33
A'
1505.1738
0.3349
34
A'
1519.4274
11.1181
35
A'
1782.5224
282.2441
36
A'
3024.0566
16.9373
37
A'
3028.2960
14.8729
38
A'
3043.8503
32.5744
39
A'
3048.9882
4.8100
40
A"
3052.2775
0.4178
41
A"
3078.4442
3.8772
42
A'
3092.9256
31.3040
43
A"
3093.6351
66.4274
44
A"
3106.1843
5.3643
45
A'
3152.5778
6.7994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL.