WebMO Job Summary
377239: Carbon monoxide (CO), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CO
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-112.734337221 Hartree
MP2 Energy
-113.02121530873 Hartree
ZPE
0.004828 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-113.014026 Hartree
Enthalpy
-113.013082 Hartree
Free Energy
-113.035547 Hartree
C
v
4.976 cal/mol-K
Entropy
47.282 cal/mol-K
Dipole Moment
0.4419 Debye
Server
batch (388056)
CPU time
13.1 sec
Geometry Sequence Energies
Step
Energy
0
-112.547587446
1
-112.649147488
2
-112.723112532
3
-112.734096553
4
-112.734337221
5
-112.734337221
6
-112.734337221
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
55.6272289
1.85552462764
c
55.6272289
1.85552462764
Partial Charges
Atom
Symbol
Charge
1
C
0.308241
2
O
-0.308241
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2119.3729
25.7809
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND