WebMO Job Summary
385852: O2N, 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
NO
2
(2)
Symmetry
C2V
Basis
6-311+G(2d,p)
UB3LYP Energy
-205.145963151 Hartree
ZPE
0.008691 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-205.134339 Hartree
Enthalpy
-205.133394 Hartree
Free Energy
-205.160628 Hartree
C
v
6.831 cal/mol-K
Entropy
57.318 cal/mol-K
Dipole Moment
0.3481 Debye
Server
class (387435)
CPU time
88.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-205.145963151
1
-205.145963151
2
-205.145963151
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
241.61974
8.05956699551
b
13.04938
0.43528046326
c
12.38072
0.41297636647
Partial Charges
Atom
Symbol
Charge
1
N
0.141280
2
O
-0.070640
3
O
-0.070640
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
761.5192
5.6550
2
A1
1381.4673
0.0520
3
B2
1672.0689
441.0105
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS.