WebMO Job Summary
395526: H2O2, 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
H
2
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-151.606613468 Hartree
ZPE
0.026535 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-151.576869 Hartree
Enthalpy
-151.575925 Hartree
Free Energy
-151.601712 Hartree
C
v
8.114 cal/mol-K
Entropy
54.273 cal/mol-K
Dipole Moment
1.7988 Debye
Server
class (397099)
CPU time
133.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-151.606606133
1
-151.606610379
2
-151.606613468
3
-151.606613468
4
-151.606613468
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
302.44838
10.08859202188
b
26.43565
0.88179836732
c
25.50557
0.85077423796
Partial Charges
Atom
Symbol
Charge
1
H
0.277818
2
O
-0.277818
3
O
-0.277818
4
H
0.277818
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
393.7992
196.7925
2
A
945.3173
1.0797
3
B
1322.3147
93.1658
4
A
1446.9718
0.1378
5
B
3769.1393
60.5032
6
A
3769.8335
14.6972
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX