WebMO Job Summary
391240: HO hydroxyl, 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
HO(2)
Symmetry
C*V
Basis
6-311+G(2d,p)
UB3LYP Energy
-75.7631635669 Hartree
ZPE
0.008442 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-75.752361 Hartree
Enthalpy
-75.751417 Hartree
Free Energy
-75.771652 Hartree
C
v
4.968 cal/mol-K
Entropy
42.588 cal/mol-K
Dipole Moment
1.7770 Debye
Server
class (392818)
CPU time
89.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-75.7591504084
1
-75.7631524548
2
-75.7631635669
3
-75.7631635669
4
-75.7631635669
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
558.7482770
18.63783634610
c
558.7482770
18.63783634610
Partial Charges
Atom
Symbol
Charge
1
O
-0.266844
2
H
0.266844
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
3705.5053
13.5398
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.