WebMO Job Summary
385332: C2H6O2 1,2-ethanediol gGg', 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-230.339678147 Hartree
ZPE
0.085254 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.249405 Hartree
Enthalpy
-230.248461 Hartree
Free Energy
-230.281673 Hartree
C
v
16.697 cal/mol-K
Entropy
69.900 cal/mol-K
Dipole Moment
2.4907 Debye
Server
class (386915)
CPU time
809.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.336092698
1
-230.338783628
2
-230.339268572
3
-230.339593999
4
-230.339657848
5
-230.339676622
6
-230.339677996
7
-230.339678147
8
-230.339678147
9
-230.339678147
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.21554
0.50753578331
b
5.50662
0.18368107179
c
4.57378
0.15256487873
Partial Charges
Atom
Symbol
Charge
1
C
-0.054665
2
C
-0.018098
3
O
-0.426395
4
H
0.271459
5
H
0.107856
6
H
0.087800
7
O
-0.454329
8
H
0.261605
9
H
0.103317
10
H
0.121450
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
160.1955
8.8275
2
A
295.6031
73.4956
3
A
324.2290
6.0219
4
A
447.8706
158.5567
5
A
535.0838
21.7528
6
A
860.6399
30.4136
7
A
881.0070
19.2396
8
A
1047.4864
73.8769
9
A
1055.9850
9.8272
10
A
1090.3539
102.9395
11
A
1197.5811
17.1017
12
A
1235.0772
24.3308
13
A
1366.5568
2.7752
14
A
1372.4939
7.4868
15
A
1400.1116
24.3001
16
A
1428.5365
46.1524
17
A
1492.3921
4.5465
18
A
1501.4742
1.2544
19
A
2956.5033
64.6512
20
A
3009.5531
50.0696
21
A
3066.5663
31.5604
22
A
3091.8198
27.8895
23
A
3785.7362
44.2096
24
A
3819.5078
29.2580
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946