WebMO Job Summary
237241: HO(-1) (H2O), 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 SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
HO(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-75.9596191229 Hartree
ZPE
0.008670 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-75.948589 Hartree
Enthalpy
-75.947645 Hartree
Free Energy
-75.967201 Hartree
C
v
4.968 cal/mol-K
Entropy
41.160 cal/mol-K
Dipole Moment
2.1012 Debye
Server
class (238146)
CPU time
12.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-75.9540436665
1
-75.9596022650
2
-75.9596191229
3
-75.9596191229
4
-75.9596191229
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
572.9440585
19.11135664727
c
572.9440585
19.11135664727
Partial Charges
Atom
Symbol
Charge
1
O
-1.218948
2
H
0.218948
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
3805.6344
12.2862
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD