WebMO Job Summary
254271: HNa, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
HNa
Symmetry
C*V
Basis
6-31G(d)
RB3LYP Energy
-162.852569773 Hartree
ZPE
0.002694 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-162.847497 Hartree
Enthalpy
-162.846553 Hartree
Free Energy
-162.867901 Hartree
C
v
5.184 cal/mol-K
Entropy
44.930 cal/mol-K
Dipole Moment
5.9667 Debye
Server
batch (259618)
CPU time
66.5 sec
Geometry Sequence Energies
Step
Energy
0
-162.852513063
1
-162.852565084
2
-162.852569773
3
-162.852569773
4
-162.852569773
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
147.3700748
4.91573656599
c
147.3700748
4.91573656599
Partial Charges
Atom
Symbol
Charge
1
Na
0.207348
2
H
-0.207348
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
1182.7278
159.9019
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON