WebMO Job Summary
124607: NO2(+1), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
NO
2
(1+)
Symmetry
D*H
Basis
6-311+G(2d,p)
RM062X Energy
-204.697163633 Hartree
ZPE
0.012326 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-204.682247 Hartree
Enthalpy
-204.681302 Hartree
Free Energy
-204.705496 Hartree
C
v
6.704 cal/mol-K
Entropy
50.920 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (127046)
CPU time
110.4 sec
Geometry Sequence Energies
Step
Energy
0
-204.619935261
1
-204.690789322
2
-204.697153433
3
-204.697163633
4
-204.697163633
5
-204.697163633
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.8628423
0.42905823535
c
12.8628423
0.42905823535
Partial Charges
Atom
Symbol
Charge
1
N
0.574373
2
O
0.212814
3
O
0.212814
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
698.7028
11.7977
2
PIU
698.7028
11.7977
3
SGG
1515.9415
0.0000
4
SGU
2496.9245
508.9472
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533