WebMO Job Summary
273834: HO(-1) hydroxide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
HO(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-75.8277938936 Hartree
ZPE
0.008552 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-75.816881 Hartree
Enthalpy
-75.815937 Hartree
Free Energy
-75.835498 Hartree
C
v
4.968 cal/mol-K
Entropy
41.170 cal/mol-K
Dipole Moment
1.7114 Debye
Server
class (274778)
CPU time
105.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-75.8226435179
1
-75.8277623150
2
-75.8277938936
3
-75.8277938936
4
-75.8277938936
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
570.3043203
19.02330445885
c
570.3043203
19.02330445885
Partial Charges
Atom
Symbol
Charge
1
O
-1.136183
2
H
0.136183
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
3753.9551
89.1239
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE