WebMO Job Summary
33159: OCl(-1) hypochlorite, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
ClO(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.440297267 Hartree
ZPE
0.001428 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.436363 Hartree
Enthalpy
-535.435419 Hartree
Free Energy
-535.460132 Hartree
C
v
5.944 cal/mol-K
Entropy
52.014 cal/mol-K
Dipole Moment
2.6550 Debye
Server
class (33596)
CPU time
18.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.105828897
1
-535.262576365
2
-535.439332042
3
-535.439850027
4
-535.440297267
5
-535.440297267
6
-535.440297267
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
15.4874691
0.51660636173
c
15.4874691
0.51660636173
Partial Charges
Atom
Symbol
Charge
1
Cl
-0.301049
2
O
-0.698951
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
626.7351
5.6188
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946