WebMO Job Summary
395581: CHON singlet acyl nitrene or oxazirene (atoms only), Optimize + Vib Freq - Gaussian
Raw Output
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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
CHNO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-168.596201034 Hartree
ZPE
0.019825 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-168.573229 Hartree
Enthalpy
-168.572285 Hartree
Free Energy
-168.600148 Hartree
C
v
8.155 cal/mol-K
Entropy
58.642 cal/mol-K
Dipole Moment
3.1196 Debye
Server
class (397154)
CPU time
102 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.596201034
1
-168.596201034
2
-168.596201034
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
50.38667
1.68071839886
b
21.05262
0.70223981419
c
14.84857
0.49529498170
Partial Charges
Atom
Symbol
Charge
1
C
0.218875
2
N
-0.101585
3
O
-0.261290
4
H
0.144001
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
496.3305
10.2505
2
A"
940.1013
4.9494
3
A'
1063.8254
56.9509
4
A'
1320.5101
16.2493
5
A'
1699.2115
14.4856
6
A'
3182.2318
2.0772
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FESTINA LENTE! - IMPERATOR AUGUSTUS