WebMO Job Summary
385734: H2O2 hydrogen peroxide, 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
H
2
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-151.606613549 Hartree
ZPE
0.026543 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-151.576861 Hartree
Enthalpy
-151.575917 Hartree
Free Energy
-151.601702 Hartree
C
v
8.110 cal/mol-K
Entropy
54.269 cal/mol-K
Dipole Moment
1.8012 Debye
Server
class (387317)
CPU time
158.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-151.591636891
1
-151.605219670
2
-151.606169041
3
-151.606599256
4
-151.606612808
5
-151.606613549
6
-151.606613549
7
-151.606613549
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
302.45532
10.08882351537
b
26.45484
0.88243847682
c
25.52691
0.85148606374
Partial Charges
Atom
Symbol
Charge
1
O
-0.277765
2
O
-0.277765
3
H
0.277765
4
H
0.277765
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
394.3216
196.5870
2
A
946.8428
1.0770
3
B
1323.1356
93.1169
4
A
1447.4081
0.1369
5
B
3769.4158
60.2822
6
A
3770.0937
14.7201
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU