WebMO Job Summary
610423: C6H10O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
10
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-309.813430759 Hartree
ZPE
0.146944 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-309.658277 Hartree
Enthalpy
-309.657333 Hartree
Free Energy
-309.698782 Hartree
C
v
29.690 cal/mol-K
Entropy
87.237 cal/mol-K
Dipole Moment
1.5232 Debye
Server
default (2765620)
CPU time
1679.7 sec
Geometry Sequence Energies
Step
Energy
0
-309.759130092
1
-309.802305610
2
-309.810485841
3
-309.810664822
4
-309.811345144
5
-309.811901480
6
-309.812794742
7
-309.809792605
8
-309.813311559
9
-309.813404052
10
-309.813425954
11
-309.813430493
12
-309.813430759
13
-309.813430759
14
-309.813430759
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.38401
0.11287842338
b
2.09028
0.06972423569
c
1.49971
0.05002494092
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
103.1931
0.6418
2
A
119.0028
0.2855
3
A
144.8583
0.3595
4
A
188.6614
0.6724
5
A
266.9470
0.5680
6
A
302.3796
108.3776
7
A
377.8714
6.3613
8
A
403.8222
12.4384
9
A
500.4799
1.4105
10
A
546.1647
8.5522
11
A
597.6403
0.7781
12
A
684.7105
5.9071
13
A
840.9605
8.1292
14
A
936.7393
29.2339
15
A
938.2784
15.6289
16
A
951.6574
27.1410
17
A
990.7234
4.5330
18
A
1003.6038
3.1593
19
A
1038.7106
67.2668
20
A
1043.8438
16.9670
21
A
1047.2724
26.2414
22
A
1120.0430
11.8772
23
A
1157.4607
0.4136
24
A
1236.3157
0.6031
25
A
1250.8943
91.2258
26
A
1334.1496
1.8128
27
A
1340.8170
0.3376
28
A
1355.2503
1.6014
29
A
1415.3424
2.4176
30
A
1443.3477
22.0387
31
A
1475.4097
4.4655
32
A
1479.9846
4.7805
33
A
1504.3247
9.7418
34
A
1731.8021
11.3713
35
A
1736.1193
2.2935
36
A
2961.4764
45.2311
37
A
3007.2852
34.8519
38
A
3050.6725
20.6421
39
A
3138.2678
26.1786
40
A
3161.7149
12.4329
41
A
3169.1800
6.4231
42
A
3174.8195
8.0491
43
A
3244.7518
22.5522
44
A
3248.7363
11.4960
45
A
3735.3199
6.5926
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr.