WebMO Job Summary
344171: OCl2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
Cl
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-995.570258073 Hartree
ZPE
0.003560 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-995.563148 Hartree
Enthalpy
-995.562204 Hartree
Free Energy
-995.592699 Hartree
C
v
9.565 cal/mol-K
Entropy
64.183 cal/mol-K
Dipole Moment
0.6567 Debye
Server
class (345579)
CPU time
140.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-995.569779343
1
-995.570237389
2
-995.570258073
3
-995.570258073
4
-995.570258073
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
42.11647
1.40485422085
b
3.50506
0.11691621675
c
3.23577
0.10793366923
Partial Charges
Atom
Symbol
Charge
1
O
-0.084939
2
Cl
0.042470
3
Cl
0.042470
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
286.7530
0.0845
2
B2
630.7392
15.9574
3
A1
645.3143
1.7483
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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