WebMO Job Summary
385421: CHN hydrogen isocyanide, Optimize + Vib Freq - Gaussian
Raw Output
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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
CHN
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-93.4332890256 Hartree
ZPE
0.015357 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-93.414989 Hartree
Enthalpy
-93.414045 Hartree
Free Energy
-93.437494 Hartree
C
v
7.831 cal/mol-K
Entropy
49.352 cal/mol-K
Dipole Moment
3.0929 Debye
Server
class (387004)
CPU time
110.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-93.4288521739
1
-93.4332624219
2
-93.4332888379
3
-93.4332890256
4
-93.4332890256
5
-93.4332890256
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
45.7207667
1.52508061761
c
45.7207667
1.52508061761
Partial Charges
Atom
Symbol
Charge
1
N
-0.089118
2
C
-0.184638
3
H
0.273757
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
419.6127
147.5549
2
PI
419.6127
147.5549
3
SG
2099.0768
70.1866
4
SG
3802.8595
265.1656
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH