WebMO Job Summary
385403: CO carbon monoxide, 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
Method
B3LYP
Stoichiometry
CO
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-113.352011655 Hartree
ZPE
0.005037 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-113.344614 Hartree
Enthalpy
-113.343670 Hartree
Free Energy
-113.366093 Hartree
C
v
4.973 cal/mol-K
Entropy
47.193 cal/mol-K
Dipole Moment
0.0975 Debye
Server
class (386986)
CPU time
98.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-113.347995362
1
-113.351957593
2
-113.352011655
3
-113.352011655
4
-113.352011655
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
58.1737888
1.94046872253
c
58.1737888
1.94046872253
Partial Charges
Atom
Symbol
Charge
1
C
0.059034
2
O
-0.059034
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
2210.9912
81.6949
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII