WebMO Job Summary
324306: Isobutyl formate, 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
-347.003495963 Hartree
ZPE
0.147513 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.847537 Hartree
Enthalpy
-346.846593 Hartree
Free Energy
-346.889466 Hartree
C
v
28.898 cal/mol-K
Entropy
90.233 cal/mol-K
Dipole Moment
4.1480 Debye
Server
batch (332060)
CPU time
876.7 sec
Geometry Sequence Energies
Step
Energy
0
-346.938343915
1
-346.974537816
2
-346.991721066
3
-346.988940861
4
-346.993884826
5
-346.995323487
6
-346.997464695
7
-346.999777604
8
-347.000833164
9
-347.001308661
10
-347.002024119
11
-347.002317481
12
-347.002827974
13
-347.003312572
14
-347.003442374
15
-347.003482519
16
-347.003494463
17
-347.003495928
18
-347.003495971
19
-347.003495963
20
-347.003495963
21
-347.003495963
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.09976
0.20346609253
b
1.24318
0.04146802119
c
1.13147
0.03774177668
Partial Charges
Atom
Symbol
Charge
1
C
-0.050239
2
C
-0.087396
3
C
-0.452641
4
H
0.155941
5
H
0.144776
6
H
0.146861
7
C
-0.445983
8
H
0.146570
9
H
0.140980
10
H
0.172247
11
H
0.134687
12
O
-0.400258
13
C
0.396148
14
O
-0.402790
15
H
0.101460
16
H
0.158135
17
H
0.141501
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
45.7714
0.5019
2
A
83.3158
2.4850
3
A
145.9636
17.9566
4
A
218.6105
0.0898
5
A
237.7274
0.1010
6
A
269.2893
0.5917
7
A
321.4022
0.6426
8
A
372.4134
0.9388
9
A
430.5303
0.1126
10
A
448.1635
2.5354
11
A
680.5696
9.9526
12
A
830.5835
3.0178
13
A
913.8450
9.2462
14
A
942.3946
1.3260
15
A
968.3320
1.7319
16
A
981.1095
2.2787
17
A
1036.9005
14.2739
18
A
1049.3665
36.1004
19
A
1145.0635
156.3049
20
A
1162.6017
87.1787
21
A
1209.0212
22.4815
22
A
1221.9681
98.6362
23
A
1333.2920
74.1772
24
A
1346.2158
2.0297
25
A
1390.2281
5.1594
26
A
1422.7768
2.6287
27
A
1429.9483
4.4122
28
A
1444.5384
1.2149
29
A
1456.8961
8.2798
30
A
1517.6165
0.5356
31
A
1520.8048
1.0114
32
A
1530.4540
2.8780
33
A
1534.9684
3.5705
34
A
1541.6074
13.6694
35
A
1871.2661
422.9136
36
A
2968.5833
63.0441
37
A
3021.7104
13.8926
38
A
3037.0094
21.9465
39
A
3042.0559
42.2058
40
A
3047.7637
23.3089
41
A
3101.1308
1.8502
42
A
3105.8553
26.6876
43
A
3111.7629
60.7633
44
A
3120.6980
37.0756
45
A
3138.6277
19.0160
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972.