WebMO Job Summary
567457: 5. Nitric Acid (HNO3), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
HNO
3
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-280.891728718 Hartree
ZPE
0.027470 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-280.860827 Hartree
Enthalpy
-280.859883 Hartree
Free Energy
-280.889925 Hartree
C
v
10.211 cal/mol-K
Entropy
63.230 cal/mol-K
Dipole Moment
2.4633 Debye
Server
chem344 (2214442)
CPU time
557.5 sec
Geometry Sequence Energies
Step
Energy
0
-280.877402811
1
-280.890733880
2
-280.891602852
3
-280.891716634
4
-280.891728718
5
-280.891728718
6
-280.891728718
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.30777
0.44389942592
b
12.46528
0.41579698446
c
6.43638
0.21469452711
Partial Charges
Atom
Symbol
Charge
1
N
0.476383
2
O
-0.226127
3
O
-0.281493
4
O
-0.240970
5
H
0.272207
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
506.0710
127.5613
2
A'
626.8124
9.9672
3
A'
709.7576
0.3942
4
A"
830.5404
16.2357
5
A'
990.3187
166.1293
6
A'
1368.5614
91.9425
7
A'
1427.6013
315.2169
8
A'
1831.7945
475.9459
9
A'
3766.6253
127.4473
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986