WebMO Job Summary
385328: C2H6O2 1,2-ethanediol aAg, 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
-230.335964106 Hartree
ZPE
0.084640 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.245854 Hartree
Enthalpy
-230.244910 Hartree
Free Energy
-230.279103 Hartree
C
v
17.363 cal/mol-K
Entropy
71.966 cal/mol-K
Dipole Moment
2.2162 Debye
Server
class (386911)
CPU time
986.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.333859338
1
-230.335708948
2
-230.335882740
3
-230.335918018
4
-230.335951418
5
-230.335958970
6
-230.335962322
7
-230.335962793
8
-230.335963514
9
-230.335963875
10
-230.335964065
11
-230.335964106
12
-230.335964106
13
-230.335964106
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
30.01732
1.00127001861
b
3.92976
0.13108268387
c
3.67009
0.12242102501
Partial Charges
Atom
Symbol
Charge
1
C
-0.092783
2
C
0.019002
3
O
-0.433003
4
H
0.255178
5
H
0.116139
6
H
0.109969
7
O
-0.442582
8
H
0.267955
9
H
0.112800
10
H
0.087325
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
122.7738
25.1770
2
A
212.0517
105.3607
3
A
265.6253
77.7068
4
A
297.7015
63.5733
5
A
472.7469
4.5546
6
A
814.8736
2.1379
7
A
998.9209
78.1340
8
A
1053.7526
108.3830
9
A
1060.6244
56.6071
10
A
1086.2909
0.2608
11
A
1202.5880
9.4162
12
A
1235.5990
33.6415
13
A
1307.8705
6.9031
14
A
1363.1321
11.6333
15
A
1391.6648
22.8056
16
A
1452.3614
2.0779
17
A
1508.1797
0.4134
18
A
1522.9573
3.4128
19
A
2969.8811
66.2557
20
A
3012.2102
12.3088
21
A
3029.0560
68.6250
22
A
3097.2471
29.7022
23
A
3828.3005
27.6355
24
A
3846.4558
37.7616
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS