WebMO Job Summary
385862: O4N2, Optimize + Vib Freq - Gaussian
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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
N
2
O
4
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-410.313736147 Hartree
ZPE
0.023130 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-410.285281 Hartree
Enthalpy
-410.284337 Hartree
Free Energy
-410.319299 Hartree
C
v
16.457 cal/mol-K
Entropy
73.583 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (387445)
CPU time
519.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-410.164517193
1
-410.232054402
2
-410.293255070
3
-410.307485193
4
-410.312729165
5
-410.313361310
6
-410.313716601
7
-410.313734765
8
-410.313736147
9
-410.313736147
10
-410.313736147
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.57123
0.21919263893
b
3.61164
0.12047134288
c
2.33067
0.07774278298
Partial Charges
Atom
Symbol
Charge
1
N
0.172346
2
N
0.172346
3
O
-0.086120
4
O
-0.086227
5
O
-0.086120
6
O
-0.086227
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
87.2107
0.0000
2
BU
227.1554
0.0269
3
AG
293.8747
0.0000
4
AU
443.5172
16.4910
5
AG
497.0572
0.0000
6
BG
704.7484
0.0000
7
BU
758.4933
266.0389
8
AG
842.9229
0.0000
9
BU
1298.0344
486.8277
10
AG
1436.8428
0.0000
11
AG
1764.9887
0.0000
12
BU
1798.2033
734.9222
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN