WebMO Job Summary
567432: 2. CO2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
CO
2
Symmetry
D*H
Basis
CC-pVTZ
RM062X Energy
-188.591598863 Hartree
ZPE
0.011993 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-188.577007 Hartree
Enthalpy
-188.576063 Hartree
Free Energy
-188.600282 Hartree
C
v
6.756 cal/mol-K
Entropy
50.972 cal/mol-K
Dipole Moment
0.0000 Debye
Server
chem344 (2214278)
CPU time
63.4 sec
Geometry Sequence Energies
Step
Energy
0
-188.544170311
1
-188.591370205
2
-188.591598863
3
-188.591598863
4
-188.591598863
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.8357476
0.39479804392
c
11.8357476
0.39479804392
Partial Charges
Atom
Symbol
Charge
1
C
0.451620
2
O
-0.225810
3
O
-0.225810
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
693.1607
38.6057
2
PIU
693.1607
38.6057
3
SGG
1414.1606
0.0000
4
SGU
2463.8258
765.8394
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER