WebMO Job Summary
391247: ON nitric oxide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
NO(2)
Symmetry
C*V
Basis
6-311+G(2d,p)
UB3LYP Energy
-129.934266096 Hartree
ZPE
0.004454 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-129.927451 Hartree
Enthalpy
-129.926507 Hartree
Free Energy
-129.949799 Hartree
C
v
4.982 cal/mol-K
Entropy
49.023 cal/mol-K
Dipole Moment
0.1330 Debye
Server
class (392825)
CPU time
69.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-129.934266096
1
-129.934266096
2
-129.934266096
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
51.4036663
1.71464174392
c
51.4036663
1.71464174392
Partial Charges
Atom
Symbol
Charge
1
N
-0.066836
2
O
0.066836
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
1955.1060
43.4561
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE