WebMO Job Summary
385468: C2H4O2 anti,anti hydroxyacetal Cs, 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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-229.120894816 Hartree
ZPE
0.060122 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.055768 Hartree
Enthalpy
-229.054824 Hartree
Free Energy
-229.088312 Hartree
C
v
14.963 cal/mol-K
Entropy
70.482 cal/mol-K
Dipole Moment
3.0700 Debye
Server
class (387051)
CPU time
370.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.119873501
1
-229.120814298
2
-229.120886872
3
-229.120894816
4
-229.120894816
5
-229.120894816
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
38.91444
1.29804599687
b
4.37375
0.14589259614
c
4.03139
0.13447269577
Partial Charges
Atom
Symbol
Charge
1
C
-0.052102
2
C
0.204966
3
O
-0.353999
4
H
0.101687
5
H
0.130703
6
O
-0.439275
7
H
0.277316
8
H
0.130703
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
75.8336
33.2122
2
A"
196.2498
121.7823
3
A'
325.7993
16.4764
4
A'
542.9731
5.9854
5
A"
735.9608
0.1207
6
A'
989.2308
46.4697
7
A'
1076.4371
74.7688
8
A"
1107.0438
1.7157
9
A'
1221.5818
81.9630
10
A"
1244.8297
0.0168
11
A'
1375.3324
9.6447
12
A'
1426.6271
2.7173
13
A'
1479.0377
13.5077
14
A'
1808.5678
170.4075
15
A'
2912.5198
73.3056
16
A'
2992.8191
32.8816
17
A"
3027.2972
17.4261
18
A'
3852.4661
51.8288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE.