WebMO Job Summary
198985: C6H12O2 n-butyl 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
6
H
12
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-386.461620553 Hartree
ZPE
0.174126 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-386.277291 Hartree
Enthalpy
-386.276347 Hartree
Free Energy
-386.324431 Hartree
C
v
34.202 cal/mol-K
Entropy
101.202 cal/mol-K
Dipole Moment
2.1662 Debye
Server
class (200053)
CPU time
2351.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-386.430588146
1
-386.458292472
2
-386.461396520
3
-386.461605160
4
-386.461620553
5
-386.461620553
6
-386.461620553
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.05604
0.23536415983
b
0.70807
0.02361867289
c
0.65653
0.02189948354
Partial Charges
Atom
Symbol
Charge
1
C
-0.524777
2
C
-0.053888
3
C
-0.149110
4
C
-0.026441
5
O
-0.403632
6
C
0.683465
7
C
-0.531302
8
H
0.147168
9
H
0.140178
10
H
0.140178
11
O
-0.453782
12
H
0.131277
13
H
0.131277
14
H
0.108215
15
H
0.108215
16
H
0.102408
17
H
0.102408
18
H
0.117179
19
H
0.115482
20
H
0.115482
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
39.8417
1.0897
2
A"
46.9248
0.0004
3
A"
75.1415
0.7401
4
A'
101.6404
1.5214
5
A"
117.9150
0.0030
6
A"
187.6408
4.6025
7
A'
241.3896
5.9427
8
A"
245.6637
0.2636
9
A'
297.4510
1.7119
10
A'
426.6501
6.0190
11
A'
473.2958
2.9642
12
A"
611.3675
4.6526
13
A'
644.6589
4.4194
14
A"
745.8797
2.5969
15
A"
809.6660
0.3494
16
A'
879.5341
9.9288
17
A'
937.2361
10.2416
18
A"
953.4093
0.0212
19
A'
969.2022
4.9106
20
A'
1030.1732
4.7881
21
A'
1057.7000
123.7374
22
A'
1066.4908
20.3727
23
A"
1069.4981
5.7031
24
A'
1144.5305
3.7432
25
A"
1187.7042
1.6106
26
A"
1253.7813
0.7611
27
A'
1259.8782
456.9320
28
A'
1300.2817
4.6199
29
A"
1313.1199
0.0003
30
A"
1330.0037
0.0736
31
A'
1385.5809
0.2349
32
A'
1398.5392
45.7821
33
A'
1414.8380
2.7236
34
A'
1424.2182
4.7162
35
A'
1472.3960
15.7478
36
A"
1478.7756
8.6597
37
A'
1492.2571
0.5633
38
A'
1496.8131
0.3572
39
A"
1500.5362
8.2204
40
A'
1507.7863
2.7562
41
A'
1519.6013
9.9399
42
A'
1781.9581
287.4562
43
A'
3008.3010
10.5851
44
A'
3019.2404
10.8155
45
A'
3023.4075
48.4927
46
A"
3028.8491
2.7704
47
A'
3044.2935
28.2168
48
A'
3048.9717
4.9290
49
A"
3053.6986
8.1331
50
A"
3080.1208
28.8338
51
A'
3086.1395
38.3657
52
A"
3090.2405
63.5999
53
A"
3106.1281
5.3340
54
A'
3152.0049
7.0078
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QED = W**5 (WHICH WAS WHAT WE WANTED)