WebMO Job Summary
385336: C2H6O2 1,2-ethanediol aGa, 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
-230.335299619 Hartree
ZPE
0.083912 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.245461 Hartree
Enthalpy
-230.244517 Hartree
Free Energy
-230.279989 Hartree
C
v
17.610 cal/mol-K
Entropy
74.657 cal/mol-K
Dipole Moment
1.2652 Debye
Server
class (386919)
CPU time
766.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.329368151
1
-230.333904361
2
-230.334727271
3
-230.335006842
4
-230.335066258
5
-230.335189572
6
-230.335273361
7
-230.335295802
8
-230.335297872
9
-230.335299385
10
-230.335299536
11
-230.335299603
12
-230.335299619
13
-230.335299619
14
-230.335299619
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.71685
0.55761409448
b
5.02082
0.16747652805
c
4.43356
0.14788764299
Partial Charges
Atom
Symbol
Charge
1
C
-0.041393
2
C
-0.041393
3
O
-0.434349
4
H
0.265626
5
H
0.098763
6
H
0.111353
7
O
-0.434349
8
H
0.265626
9
H
0.098763
10
H
0.111353
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B
65.1323
143.9680
2
A
74.7661
106.8134
3
A
161.6790
8.9021
4
A
328.8106
5.9359
5
B
495.5256
16.2699
6
A
880.8158
18.3371
7
B
903.1667
41.4679
8
A
1028.0227
70.3191
9
B
1082.7484
34.3137
10
A
1094.9852
52.5061
11
B
1190.5464
30.8741
12
A
1275.2032
27.0248
13
B
1303.9112
40.0395
14
A
1313.7794
15.5653
15
B
1421.9418
4.2060
16
A
1462.1235
0.5533
17
A
1497.2138
0.4534
18
B
1498.6933
11.4049
19
B
2977.4478
10.5736
20
A
2993.6659
100.5999
21
A
3027.4662
15.1943
22
B
3043.9155
61.3820
23
B
3855.6326
59.7422
24
A
3855.7855
16.9558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DESK: A WASTEBASKET WITH DRAWERS.