WebMO Job Summary
634796: CH3O2N TS10-9 anti-Criegee intermediate to dioxiran-3-amine, 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
-245.039982548 Hartree
ZPE
0.048266 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-244.987820 Hartree
Enthalpy
-244.986875 Hartree
Free Energy
-245.017668 Hartree
C
v
12.635 cal/mol-K
Entropy
64.808 cal/mol-K
Dipole Moment
7.1685 Debye
Server
default (4203606)
CPU time
498.8 sec
Geometry Sequence Energies
Step
Energy
0
-245.040008589
1
-245.040195025
2
-245.040019208
3
-245.039910548
4
-245.039949967
5
-245.039981782
6
-245.039982068
7
-245.039982548
8
-245.039982548
9
-245.039982548
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
31.00871
1.03433922944
b
5.36152
0.17884105677
c
4.97420
0.16592145223
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-263.0383
44.9160
2
A
410.8528
16.4470
3
A
458.1703
179.7599
4
A
550.5857
25.2040
5
A
658.9949
14.7431
6
A
780.6599
8.1753
7
A
921.5032
7.0135
8
A
1058.0859
3.4114
9
A
1328.8562
99.1609
10
A
1337.2026
13.5520
11
A
1576.9335
74.3754
12
A
1672.4023
365.6623
13
A
3166.1530
3.8424
14
A
3569.0957
100.6295
15
A
3696.9115
81.1825
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.