WebMO Job Summary
385405: HO3N nitric acid, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
HNO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-280.987351911 Hartree
ZPE
0.026253 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.957563 Hartree
Enthalpy
-280.956619 Hartree
Free Energy
-280.986850 Hartree
C
v
10.731 cal/mol-K
Entropy
63.627 cal/mol-K
Dipole Moment
2.3589 Debye
Server
class (386988)
CPU time
346.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-280.906537467
1
-280.957252701
2
-280.974223497
3
-280.986142317
4
-280.987153474
5
-280.987344294
6
-280.987351337
7
-280.987351911
8
-280.987351911
9
-280.987351911
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.02464
0.43445522569
b
12.05799
0.40221125243
c
6.26135
0.20885615475
Partial Charges
Atom
Symbol
Charge
1
N
0.187959
2
O
-0.127761
3
H
0.277594
4
O
-0.140041
5
O
-0.197752
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
475.6506
126.1884
2
A'
585.6655
7.5788
3
A'
650.3484
14.0089
4
A"
781.7706
9.1162
5
A'
902.6399
185.9865
6
A'
1321.2151
62.5489
7
A'
1344.5617
314.8121
8
A'
1737.5736
419.1611
9
A'
3724.1233
100.2819
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Happiness is a conscious choice, not an automatic response. -- Mildred Barthel