WebMO Job Summary
556266: HO3N nitric acid Cs, 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
HNO
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-280.878559753 Hartree
ZPE
0.026460 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.848585 Hartree
Enthalpy
-280.847641 Hartree
Free Energy
-280.877846 Hartree
C
v
10.644 cal/mol-K
Entropy
63.572 cal/mol-K
Dipole Moment
2.3540 Debye
Server
batch (569329)
CPU time
187.2 sec
Geometry Sequence Energies
Step
Energy
0
-280.870107292
1
-280.877723790
2
-280.878471633
3
-280.878545883
4
-280.878559385
5
-280.878559753
6
-280.878559753
7
-280.878559753
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.87954
0.42961521067
b
12.04786
0.40187335200
c
6.22491
0.20764064718
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
505.4993
131.7428
2
A'
581.1447
9.5372
3
A'
651.5516
4.7638
4
A"
769.3223
13.8742
5
A'
916.5365
168.6757
6
A'
1346.7961
43.5299
7
A'
1373.3503
310.2032
8
A'
1802.8665
326.6092
9
A'
3667.5440
76.7484
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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