WebMO Job Summary
556905: C7H14O2 isoamyl acetate, 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
7
H
14
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-425.647668731 Hartree
ZPE
0.204268 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-425.431964 Hartree
Enthalpy
-425.431020 Hartree
Free Energy
-425.481994 Hartree
C
v
39.352 cal/mol-K
Entropy
107.286 cal/mol-K
Dipole Moment
2.0054 Debye
Server
batch (569968)
CPU time
4192.1 sec
Geometry Sequence Energies
Step
Energy
0
-425.614081515
1
-425.643186510
2
-425.646138409
3
-425.647500880
4
-425.647008045
5
-425.647615890
6
-425.647667342
7
-425.647665863
8
-425.647663954
9
-425.647668456
10
-425.647668708
11
-425.647668717
12
-425.647668725
13
-425.647668731
14
-425.647668733
15
-425.647668731
16
-425.647668731
17
-425.647668731
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.24464
0.14158595010
b
0.59988
0.02000984294
c
0.54922
0.01832000724
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.3211
1.7910
2
A
49.1560
0.2836
3
A
59.2642
0.0254
4
A
97.9790
1.2313
5
A
114.5524
0.2765
6
A
185.8082
4.2608
7
A
225.3407
0.8855
8
A
240.7376
3.0371
9
A
248.9497
0.3413
10
A
269.6959
2.4784
11
A
388.8985
0.8579
12
A
399.2226
3.8790
13
A
456.3521
4.3628
14
A
483.8259
3.1352
15
A
603.5046
5.2773
16
A
648.9740
5.4735
17
A
791.2248
0.4834
18
A
829.1764
2.3556
19
A
918.8325
7.7592
20
A
940.8122
1.7796
21
A
963.0074
4.3287
22
A
975.9245
0.1377
23
A
988.1220
4.3650
24
A
1004.5006
0.4605
25
A
1067.6162
80.8286
26
A
1076.3283
7.2029
27
A
1083.5192
51.6628
28
A
1164.4355
3.5142
29
A
1198.4928
4.3472
30
A
1206.4612
4.2161
31
A
1264.2096
32.7370
32
A
1287.0642
429.1466
33
A
1319.8699
8.5043
34
A
1328.2223
0.2330
35
A
1382.4454
2.3353
36
A
1392.9052
3.0579
37
A
1419.6681
50.2900
38
A
1431.4813
4.8932
39
A
1443.4370
6.3029
40
A
1452.1397
5.2011
41
A
1501.1917
12.2704
42
A
1505.7306
7.8221
43
A
1514.3121
0.1661
44
A
1521.1856
1.0296
45
A
1527.9350
1.6417
46
A
1535.8232
3.1026
47
A
1540.5530
8.9619
48
A
1545.3941
5.3094
49
A
1830.3850
229.9022
50
A
3007.2562
15.0748
51
A
3035.0210
9.2061
52
A
3037.6674
34.0682
53
A
3043.9092
25.5510
54
A
3065.9546
20.0784
55
A
3070.6315
4.3500
56
A
3074.5212
12.2187
57
A
3100.7369
5.7754
58
A
3106.6848
58.0931
59
A
3111.3251
33.8753
60
A
3114.4295
61.4736
61
A
3123.6667
36.8195
62
A
3132.5410
7.4113
63
A
3181.9216
8.6932
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN