WebMO Job Summary
567315: 9. Isopentyl Acetate (C7H14O2), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
14
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RHF Energy
-423.102370683 Hartree
MP2 Energy
-424.6190899642 Hartree
ZPE
0.205039 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-424.402707 Hartree
Enthalpy
-424.401763 Hartree
Free Energy
-424.452399 Hartree
C
v
39.227 cal/mol-K
Entropy
106.572 cal/mol-K
Dipole Moment
2.1972 Debye
Server
chem344 (2213353)
CPU time
187481.2 sec
Geometry Sequence Energies
Step
Energy
0
-423.101934220
1
-423.102367988
2
-423.102491931
3
-423.102360723
4
-423.102357685
5
-423.102357834
6
-423.102362221
7
-423.102368304
8
-423.102371320
9
-423.102373942
10
-423.102375186
11
-423.102374253
12
-423.102370683
13
-423.102370683
14
-423.102370683
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.29737
0.14334483358
b
0.61204
0.02041545688
c
0.55817
0.01861854710
Partial Charges
Atom
Symbol
Charge
1
C
-0.646632
2
C
0.470746
3
C
-0.249898
4
C
-0.003954
5
O
-0.538650
6
C
0.915188
7
C
-0.616683
8
H
0.146076
9
H
0.156933
10
H
0.146507
11
O
-0.564387
12
H
0.135649
13
H
0.132092
14
H
0.116848
15
H
0.119844
16
C
-0.525987
17
H
0.120879
18
H
0.127072
19
H
0.123779
20
H
0.072386
21
H
0.119790
22
H
0.124501
23
H
0.117901
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.1151
1.4392
2
A
49.2823
0.1987
3
A
58.0903
0.1186
4
A
97.2759
1.2300
5
A
126.6241
0.3032
6
A
188.7526
5.0555
7
A
231.1216
1.4178
8
A
248.6117
2.5033
9
A
255.0251
1.4984
10
A
278.5737
0.9902
11
A
393.6951
1.0730
12
A
401.4641
3.3756
13
A
457.0885
3.5685
14
A
488.9217
2.8202
15
A
610.6932
3.9247
16
A
651.9102
4.9888
17
A
797.0472
0.5629
18
A
835.4972
3.4224
19
A
916.7314
15.5781
20
A
937.3944
1.0077
21
A
967.6410
4.4310
22
A
978.3754
0.4161
23
A
991.7514
3.1205
24
A
1008.1838
1.1398
25
A
1069.0857
101.5478
26
A
1079.2927
4.0479
27
A
1102.2075
30.9349
28
A
1170.1713
2.2824
29
A
1198.7141
2.2164
30
A
1207.4664
4.0027
31
A
1264.4347
81.5794
32
A
1275.2468
383.4750
33
A
1308.9014
7.9556
34
A
1326.9696
0.2112
35
A
1374.2817
1.3961
36
A
1384.6858
2.0962
37
A
1417.5879
50.2374
38
A
1420.1635
8.4734
39
A
1436.3974
5.6039
40
A
1441.8917
10.7991
41
A
1500.5958
15.7690
42
A
1507.5853
0.3976
43
A
1508.4945
8.8388
44
A
1516.6225
1.0900
45
A
1521.9984
3.9511
46
A
1530.0425
5.2053
47
A
1539.3016
5.6986
48
A
1539.8124
15.1306
49
A
1769.4787
233.2657
50
A
3043.0933
6.2032
51
A
3052.7880
20.8514
52
A
3054.0090
16.6377
53
A
3058.2335
24.4755
54
A
3083.4491
17.8714
55
A
3091.1493
2.8183
56
A
3108.2395
8.1350
57
A
3133.1032
5.0065
58
A
3137.1860
44.1290
59
A
3143.8028
14.4346
60
A
3145.4947
44.1369
61
A
3153.7381
18.6708
62
A
3172.5717
2.2388
63
A
3207.3501
3.8044
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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