WebMO Job Summary
385415: ON2 nitrous 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
N
2
O
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-184.724303615 Hartree
ZPE
0.011054 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-184.710570 Hartree
Enthalpy
-184.709626 Hartree
Free Energy
-184.734552 Hartree
C
v
7.131 cal/mol-K
Entropy
52.460 cal/mol-K
Dipole Moment
0.1013 Debye
Server
class (386998)
CPU time
177.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-184.660831086
1
-184.705533695
2
-184.710629831
3
-184.724262422
4
-184.724300783
5
-184.724303615
6
-184.724303615
7
-184.724303615
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.6537570
0.42208390046
c
12.6537570
0.42208390046
Partial Charges
Atom
Symbol
Charge
1
N
0.328571
2
N
-0.107504
3
O
-0.221067
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PI
610.9005
4.9723
2
PI
610.9005
4.9723
3
SG
1313.2382
69.8835
4
SG
2317.0173
387.4590
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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