WebMO Job Summary
386016: CON2 diazirinone, 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
CN
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-222.781783547 Hartree
ZPE
0.014668 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-222.763809 Hartree
Enthalpy
-222.762865 Hartree
Free Energy
-222.791523 Hartree
C
v
9.223 cal/mol-K
Entropy
60.315 cal/mol-K
Dipole Moment
1.1252 Debye
Server
class (387599)
CPU time
163.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-222.776309757
1
-222.781384285
2
-222.781777944
3
-222.781783547
4
-222.781783547
5
-222.781783547
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
42.26982
1.40996942625
b
8.44459
0.28168120227
c
7.03846
0.23477775415
Partial Charges
Atom
Symbol
Charge
1
C
0.391499
2
N
-0.025595
3
N
-0.025595
4
O
-0.340309
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B2
531.4061
12.5323
2
B1
576.6904
32.3663
3
A1
933.9217
6.1560
4
B2
955.6063
7.9853
5
A1
1400.2719
3.2078
6
A1
2040.5014
521.0179
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.