WebMO Job Summary
373239: C2H6O2 ethylene glycol (85°C), 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 temperature=358
Method
B3LYP
Stoichiometry
C
2
H
6
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-230.340267927 Hartree
ZPE
0.085166 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-230.248255 Hartree
Enthalpy
-230.247122 Hartree
Free Energy
-230.289326 Hartree
C
v
19.516 cal/mol-K
Entropy
73.977 cal/mol-K
Dipole Moment
2.5099 Debye
Server
class (374633)
CPU time
431.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.340267927
1
-230.340267927
2
-230.340267927
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.38874
0.51331311343
b
5.55723
0.18536923968
c
4.59457
0.15325835849
Partial Charges
Atom
Symbol
Charge
1
C
0.027085
2
C
-0.091311
3
O
-0.470216
4
H
0.274072
5
H
0.102508
6
H
0.112874
7
O
-0.441062
8
H
0.275099
9
H
0.104569
10
H
0.106383
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
161.3322
8.2127
2
A
243.5803
114.9238
3
A
323.7312
8.2229
4
A
421.5402
122.8507
5
A
523.4815
16.7589
6
A
870.2569
32.1003
7
A
887.2280
15.7045
8
A
1046.8886
66.5890
9
A
1070.3554
89.0416
10
A
1110.1596
23.2563
11
A
1177.5653
22.1827
12
A
1259.9831
4.8262
13
A
1290.4186
46.8709
14
A
1377.9527
3.6440
15
A
1416.6621
34.0938
16
A
1443.6226
12.5987
17
A
1495.8553
3.2825
18
A
1503.9646
5.7085
19
A
2990.9347
40.1684
20
A
2993.9264
44.3935
21
A
3038.9921
60.0907
22
A
3082.7684
29.5903
23
A
3801.2995
41.3423
24
A
3850.9422
44.6546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.