WebMO Job Summary
30435: COCl2 phosgene, 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
CCl
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1033.71437718 Hartree
ZPE
0.010503 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1033.699922 Hartree
Enthalpy
-1033.698977 Hartree
Free Energy
-1033.731180 Hartree
C
v
11.838 cal/mol-K
Entropy
67.776 cal/mol-K
Dipole Moment
1.0368 Debye
Server
batch (30582)
CPU time
119.3 sec
Geometry Sequence Energies
Step
Energy
0
-1033.70024702
1
-1033.71346210
2
-1033.71431454
3
-1033.71437621
4
-1033.71437718
5
-1033.71437718
6
-1033.71437718
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.80355
0.26029840951
b
3.36945
0.11239275406
c
2.35332
0.07849830565
Partial Charges
Atom
Symbol
Charge
1
C
0.163644
2
O
-0.276658
3
Cl
0.056507
4
Cl
0.056507
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
301.8998
0.0179
2
B2
435.5869
2.5320
3
A1
559.5557
18.6784
4
B1
580.8227
8.4334
5
B2
828.8546
522.0861
6
A1
1903.6112
338.8361
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE