WebMO Job Summary
610392: C6H10, 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
6
H
10
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-234.641134435 Hartree
ZPE
0.145600 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-234.489661 Hartree
Enthalpy
-234.488716 Hartree
Free Energy
-234.524404 Hartree
C
v
22.274 cal/mol-K
Entropy
75.111 cal/mol-K
Dipole Moment
0.5884 Debye
Server
default (2765457)
CPU time
461.2 sec
Geometry Sequence Energies
Step
Energy
0
-234.637550607
1
-234.641069988
2
-234.641129630
3
-234.641134435
4
-234.641134435
5
-234.641134435
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.47713
0.21605380079
b
3.23689
0.10797102841
c
2.33177
0.07777947503
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
61.4498
0.1759
2
A
253.6871
0.0001
3
B
361.3112
0.4613
4
B
431.4481
4.8389
5
A
564.3537
2.0168
6
B
575.7623
0.1246
7
A
687.0742
0.1814
8
A
781.0878
1.6117
9
A
859.0550
0.0680
10
B
869.0652
0.4683
11
B
902.2502
29.1399
12
A
912.7621
0.2491
13
B
913.5348
7.5082
14
B
944.8269
3.4054
15
B
1000.5121
0.4579
16
A
1034.4240
1.2024
17
A
1059.7984
0.5531
18
B
1164.3043
0.0147
19
A
1183.9317
1.6226
20
B
1244.7238
4.0451
21
A
1254.6144
1.6880
22
B
1280.1187
0.1827
23
B
1320.7792
0.0986
24
A
1335.9178
3.4281
25
B
1358.7495
1.3767
26
A
1362.3249
2.3294
27
A
1471.3513
1.2890
28
A
1503.5729
0.5471
29
B
1505.4199
4.6272
30
B
1522.5987
2.8406
31
A
1538.7359
0.2697
32
A
1743.0152
11.8357
33
B
3025.6257
38.8662
34
A
3026.9874
0.2575
35
A
3042.9118
21.9361
36
B
3048.9685
38.2465
37
B
3089.4235
56.5733
38
A
3091.0609
0.0000
39
A
3100.9648
42.5642
40
B
3107.5509
57.2266
41
A
3150.6895
13.1543
42
B
3224.2496
18.8090
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE