WebMO Job Summary
385464: C2H4O2 syn,syn hydroxyacetal, 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
4
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.126425509 Hartree
ZPE
0.060829 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.061129 Hartree
Enthalpy
-229.060185 Hartree
Free Energy
-229.092192 Hartree
C
v
14.183 cal/mol-K
Entropy
67.365 cal/mol-K
Dipole Moment
2.5149 Debye
Server
class (387047)
CPU time
787.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.104121934
1
-229.122909710
2
-229.124362343
3
-229.118531390
4
-229.126030396
5
-229.126256157
6
-229.126308072
7
-229.126419349
8
-229.126425216
9
-229.126425509
10
-229.126425509
11
-229.126425509
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.55342
0.61887547551
b
6.51562
0.21733768900
c
4.97061
0.16580170272
Partial Charges
Atom
Symbol
Charge
1
C
-0.048823
2
C
0.231376
3
O
-0.375012
4
H
0.094181
5
O
-0.425604
6
H
0.272168
7
H
0.125862
8
H
0.125853
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
216.8874
5.0403
2
A
283.9847
22.8429
3
A
399.5589
99.8530
4
A
722.7410
0.0408
5
A
762.1997
9.6633
6
A
862.8770
54.0134
7
A
1100.9975
0.1501
8
A
1124.6688
83.5627
9
A
1251.1718
1.9564
10
A
1293.6379
46.7302
11
A
1389.8218
25.2440
12
A
1434.2510
41.7537
13
A
1470.1527
21.3671
14
A
1787.6381
163.6467
15
A
2925.1403
64.9324
16
A
2975.4667
58.6467
17
A
2988.2122
16.0503
18
A
3711.5065
66.9338
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"?