WebMO Job Summary
124588: Nitric Acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
HNO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RM062X Energy
-280.87342137 Hartree
ZPE
0.027426 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.842559 Hartree
Enthalpy
-280.841615 Hartree
Free Energy
-280.871668 Hartree
C
v
10.230 cal/mol-K
Entropy
63.252 cal/mol-K
Dipole Moment
2.5281 Debye
Server
batch (127027)
CPU time
395.3 sec
Geometry Sequence Energies
Step
Energy
0
-280.830612059
1
-280.864792292
2
-280.871904603
3
-280.873130792
4
-280.873397163
5
-280.873420475
6
-280.873421370
7
-280.873421370
8
-280.873421370
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.27159
0.44269259102
b
12.44071
0.41497741748
c
6.42136
0.21419351383
Partial Charges
Atom
Symbol
Charge
1
N
0.155255
2
O
-0.122124
3
H
0.294814
4
O
-0.131059
5
O
-0.196886
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
502.6419
133.7083
2
A'
625.5606
9.8155
3
A'
707.4004
0.4786
4
A"
827.3716
12.8850
5
A'
990.7918
160.8162
6
A'
1377.2730
89.1842
7
A'
1422.5334
330.3583
8
A'
1810.7370
497.8597
9
A'
3774.3758
132.6523
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE