WebMO Job Summary
30850: HCl, Optimize + Vib Freq - Gaussian
Raw Output
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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
-460.795694055 Hartree
ZPE
0.006675 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.786658 Hartree
Enthalpy
-460.785714 Hartree
Free Energy
-460.806911 Hartree
C
v
4.968 cal/mol-K
Entropy
44.613 cal/mol-K
Dipole Moment
1.4681 Debye
Server
batch (31068)
CPU time
5.9 sec
Geometry Sequence Energies
Step
Energy
0
-460.795464104
1
-460.795693760
2
-460.795694055
3
-460.795694055
4
-460.795694055
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
310.2656473
10.34934799127
c
310.2656473
10.34934799127
Partial Charges
Atom
Symbol
Charge
1
H
0.226311
2
Cl
-0.226311
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2930.0784
9.9217
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648