WebMO Job Summary
509368: HCl, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
ClH
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-460.795696309 Hartree
ZPE
0.006694 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.786642 Hartree
Enthalpy
-460.785698 Hartree
Free Energy
-460.806895 Hartree
C
v
4.968 cal/mol-K
Entropy
44.613 cal/mol-K
Dipole Moment
1.4682 Debye
Server
batch (522408)
CPU time
74.7 sec
Geometry Sequence Energies
Step
Energy
0
-460.795465941
1
-460.795695899
2
-460.795696309
3
-460.795696309
4
-460.795696309
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
310.2450556
10.34866112609
c
310.2450556
10.34866112609
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2938.3478
9.9281
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN