WebMO Job Summary
323247: O2N(+1) EAS electrophile, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
NO
2
(1+)
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-204.711827412 Hartree
ZPE
0.011739 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-204.697432 Hartree
Enthalpy
-204.696487 Hartree
Free Energy
-204.720809 Hartree
C
v
7.005 cal/mol-K
Entropy
51.190 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (331000)
CPU time
8.1 sec
Geometry Sequence Energies
Step
Energy
0
-204.657449908
1
-204.710625563
2
-204.711826777
3
-204.711827412
4
-204.711827412
5
-204.711827412
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.3919067
0.41334951462
c
12.3919067
0.41334951462
Partial Charges
Atom
Symbol
Charge
1
N
1.191317
2
O
-0.095658
3
O
-0.095658
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
628.2376
9.2969
2
PIU
628.2376
9.2969
3
SGG
1448.1512
0.0000
4
SGU
2448.1787
324.2506
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973.