WebMO Job Summary
556501: HO(-1) hydroxide in water, 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) Geom=Connectivity
Stoichiometry
HO(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-75.9596191243 Hartree
ZPE
0.008669 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-75.948590 Hartree
Enthalpy
-75.947646 Hartree
Free Energy
-75.967202 Hartree
C
v
4.968 cal/mol-K
Entropy
41.161 cal/mol-K
Dipole Moment
2.1012 Debye
Server
batch (569564)
CPU time
190 sec
Geometry Sequence Energies
Step
Energy
0
-75.9594468811
1
-75.9596187947
2
-75.9596191243
3
-75.9596191243
4
-75.9596191243
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
572.8978974
19.10981687872
c
572.8978974
19.10981687872
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
3805.1137
12.2935
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL