WebMO Job Summary
590180: ON(+1) nitrosyl cation (in water), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
NO(1+)
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-129.65036712 Hartree
ZPE
0.005683 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-129.642323 Hartree
Enthalpy
-129.641379 Hartree
Free Energy
-129.663886 Hartree
C
v
4.970 cal/mol-K
Entropy
47.370 cal/mol-K
Dipole Moment
0.4327 Debye
Server
batch (603229)
CPU time
128.8 sec
Geometry Sequence Energies
Step
Energy
0
-129.650367120
1
-129.650367120
2
-129.650367120
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
58.9981386
1.96796607205
c
58.9981386
1.96796607205
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2494.6478
34.8708
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