WebMO Job Summary
385465: C2H4O2 syn,syn hydroxyacetal Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.126424193 Hartree
ZPE
0.060825 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.061131 Hartree
Enthalpy
-229.060186 Hartree
Free Energy
-229.092197 Hartree
C
v
14.186 cal/mol-K
Entropy
67.371 cal/mol-K
Dipole Moment
2.5149 Debye
Server
class (387048)
CPU time
262.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.126424193
1
-229.126424193
2
-229.126424193
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.55349
0.61887781046
b
6.51562
0.21733768900
c
4.97062
0.16580203629
Partial Charges
Atom
Symbol
Charge
1
C
-0.048802
2
C
0.231387
3
O
-0.375025
4
H
0.094181
5
H
0.125852
6
O
-0.425615
7
H
0.272170
8
H
0.125852
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
216.5480
5.1161
2
A'
283.7495
22.8755
3
A"
399.0253
99.7888
4
A"
722.7039
0.0393
5
A'
762.1523
9.6417
6
A'
862.8114
54.0758
7
A"
1100.9714
0.1503
8
A'
1124.6069
83.5797
9
A"
1251.0611
1.9536
10
A'
1293.2799
46.7448
11
A'
1389.7546
25.3011
12
A'
1434.1165
41.6345
13
A'
1470.1098
21.3346
14
A'
1787.6405
163.6287
15
A'
2925.0816
64.9904
16
A'
2975.5361
58.5912
17
A"
2988.2999
16.0512
18
A'
3711.5425
66.9264
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686