WebMO Job Summary
634765: CH3O2N TS7-4 formamide-N-oxide to (aminooxy)formaldehyde, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Stoichiometry
CH
3
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.080228086 Hartree
ZPE
0.049035 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.027554 Hartree
Enthalpy
-245.026610 Hartree
Free Energy
-245.057002 Hartree
C
v
11.405 cal/mol-K
Entropy
63.966 cal/mol-K
Dipole Moment
4.8231 Debye
Server
default (4203582)
CPU time
281 sec
Geometry Sequence Energies
Step
Energy
0
-245.080228086
1
-245.080228086
2
-245.080228086
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.51114
0.68417798556
b
7.00566
0.23368366392
c
6.11164
0.20386236668
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-388.6466
99.5256
2
A
455.6831
12.8193
3
A
467.1817
27.8958
4
A
676.0441
140.9020
5
A
953.4333
54.8517
6
A
983.2285
11.2902
7
A
1015.7075
20.5737
8
A
1128.6435
96.2590
9
A
1150.0934
10.6452
10
A
1341.8483
1.9005
11
A
1604.5149
20.1571
12
A
1733.6324
556.9550
13
A
3105.4247
33.9182
14
A
3394.4928
9.6615
15
A
3514.1020
30.3363
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"