WebMO Job Summary
610416: CO, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CO
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-113.309453139 Hartree
ZPE
0.005033 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-113.302060 Hartree
Enthalpy
-113.301116 Hartree
Free Energy
-113.323559 Hartree
C
v
4.973 cal/mol-K
Entropy
47.236 cal/mol-K
Dipole Moment
0.0599 Debye
Server
default (2765613)
CPU time
9.9 sec
Geometry Sequence Energies
Step
Energy
0
-113.307295108
1
-113.309441632
2
-113.309453139
3
-113.309453139
4
-113.309453139
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
56.9244340
1.89879473219
c
56.9244340
1.89879473219
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2209.0615
67.9587
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON