WebMO Job Summary
385334: C2H6O2 1,2-ethanediol aGg, 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
-230.334644799 Hartree
ZPE
0.084449 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.244771 Hartree
Enthalpy
-230.243827 Hartree
Free Energy
-230.277999 Hartree
C
v
17.291 cal/mol-K
Entropy
71.922 cal/mol-K
Dipole Moment
3.3501 Debye
Server
class (386917)
CPU time
1000.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.332270845
1
-230.334260986
2
-230.334499040
3
-230.334553676
4
-230.334570171
5
-230.334613359
6
-230.334641139
7
-230.334644022
8
-230.334644249
9
-230.334644623
10
-230.334644753
11
-230.334644799
12
-230.334644799
13
-230.334644799
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
16.45782
0.54897378372
b
5.04612
0.16832044521
c
4.40400
0.14690162753
Partial Charges
Atom
Symbol
Charge
1
C
0.018836
2
C
-0.089410
3
O
-0.425377
4
H
0.265198
5
H
0.101200
6
H
0.087542
7
O
-0.416664
8
H
0.244376
9
H
0.096963
10
H
0.117337
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
129.5999
33.0600
2
A
212.9721
98.9051
3
A
244.7903
103.5279
4
A
328.6665
15.7645
5
A
507.6140
31.3571
6
A
864.2253
12.8391
7
A
889.5368
48.7777
8
A
1044.7865
3.8596
9
A
1076.4266
68.3491
10
A
1099.8062
100.9601
11
A
1189.9113
22.6991
12
A
1250.8073
31.5657
13
A
1310.7171
18.5704
14
A
1373.6377
7.7920
15
A
1415.5640
31.5831
16
A
1450.8533
3.0391
17
A
1490.3126
3.3047
18
A
1504.1724
4.4128
19
A
2956.7689
44.1220
20
A
2981.1983
39.9972
21
A
2994.0386
94.4291
22
A
3088.5630
22.5063
23
A
3821.7547
21.5812
24
A
3841.9940
34.9750
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON