WebMO Job Summary
254211: CO2, 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
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-188.580940221 Hartree
ZPE
0.011593 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-188.566700 Hartree
Enthalpy
-188.565756 Hartree
Free Energy
-188.590066 Hartree
C
v
6.983 cal/mol-K
Entropy
51.165 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (259558)
CPU time
67.4 sec
Geometry Sequence Energies
Step
Energy
0
-188.545108608
1
-188.580919559
2
-188.580940221
3
-188.580940221
4
-188.580940221
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
11.5577213
0.38552408480
c
11.5577213
0.38552408480
Partial Charges
Atom
Symbol
Charge
1
C
0.719485
2
O
-0.359743
3
O
-0.359743
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
639.9951
30.7200
2
PIU
639.9951
30.7200
3
SGG
1372.1785
0.0000
4
SGU
2436.5869
545.7529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"