WebMO Job Summary
254439: CO carbon monoxide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CO
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-113.309454336 Hartree
ZPE
0.005032 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-113.302062 Hartree
Enthalpy
-113.301118 Hartree
Free Energy
-113.323561 Hartree
C
v
4.973 cal/mol-K
Entropy
47.236 cal/mol-K
Dipole Moment
0.0599 Debye
Server
batch (259786)
CPU time
61.6 sec
Geometry Sequence Energies
Step
Energy
0
-113.307297540
1
-113.309442802
2
-113.309454336
3
-113.309454336
4
-113.309454336
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
56.9238712
1.89877595920
c
56.9238712
1.89877595920
Partial Charges
Atom
Symbol
Charge
1
C
0.174383
2
O
-0.174383
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2208.6571
67.9399
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6