WebMO Job Summary
385333: C2H6O2 1,2-ethanediol g'Gg', Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
6
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-230.33864512 Hartree
ZPE
0.084556 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.249394 Hartree
Enthalpy
-230.248450 Hartree
Free Energy
-230.280554 Hartree
C
v
15.239 cal/mol-K
Entropy
67.568 cal/mol-K
Dipole Moment
0.1215 Debye
Server
class (386916)
CPU time
570.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.333027167
1
-230.337332658
2
-230.338105479
3
-230.338590600
4
-230.338633249
5
-230.338643875
6
-230.338644984
7
-230.338645120
8
-230.338645120
9
-230.338645120
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.17180
0.50607677395
b
5.43616
0.18133077918
c
4.48152
0.14948741639
Partial Charges
Atom
Symbol
Charge
1
C
-0.030159
2
C
-0.030159
3
O
-0.459265
4
H
0.269974
5
H
0.108793
6
H
0.110657
7
O
-0.459265
8
H
0.269974
9
H
0.108793
10
H
0.110657
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B
-64.9853
260.9350
2
A
147.9929
10.3743
3
A
315.1691
0.5487
4
A
383.9359
2.9952
5
B
525.3677
10.0816
6
A
863.9049
30.9059
7
B
870.4532
6.7272
8
B
1031.9093
103.0408
9
A
1046.5800
51.7325
10
A
1094.8867
52.0041
11
B
1187.3282
9.2664
12
A
1246.9141
20.9570
13
B
1380.7305
16.0628
14
A
1383.6443
14.4979
15
B
1397.3648
15.7872
16
A
1408.2069
15.7235
17
B
1487.5545
7.7240
18
A
1491.9841
0.0002
19
A
3012.0699
24.1842
20
B
3016.7702
42.6402
21
A
3070.0044
40.8746
22
B
3075.7677
38.6107
23
B
3837.6352
14.7507
24
A
3839.4867
56.8149
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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