WebMO Job Summary
485843: OCl2, 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
Cl
2
O
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-995.478357648 Hartree
ZPE
0.003616 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-995.471207 Hartree
Enthalpy
-995.470263 Hartree
Free Energy
-995.500742 Hartree
C
v
9.516 cal/mol-K
Entropy
64.148 cal/mol-K
Dipole Moment
0.7548 Debye
Server
batch (498874)
CPU time
21.1 sec
Geometry Sequence Energies
Step
Energy
0
-995.477673298
1
-995.478307307
2
-995.478356340
3
-995.478357648
4
-995.478357648
5
-995.478357648
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
41.84551
1.39581596813
b
3.47668
0.11596956185
c
3.20998
0.10707340743
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
291.6583
0.0918
2
B2
642.4689
27.4901
3
A1
653.0572
0.1521
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN