WebMO Job Summary
635209: CH3O2N TS3-5, Transition State Optimization - 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=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq
Stoichiometry
CH
3
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.114726931 Hartree
ZPE
0.048883 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.061905 Hartree
Enthalpy
-245.060961 Hartree
Free Energy
-245.092016 Hartree
C
v
12.140 cal/mol-K
Entropy
65.361 cal/mol-K
Dipole Moment
2.1446 Debye
Server
default (4204272)
CPU time
501.4 sec
Geometry Sequence Energies
Step
Energy
0
-245.114687025
1
-245.114662696
2
-245.114739425
3
-245.114722565
4
-245.114721872
5
-245.114726570
6
-245.114726931
7
-245.114726931
8
-245.114726931
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.18899
0.87357067535
b
5.21172
0.17384426662
c
4.90410
0.16358316793
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-225.8224
10.2637
2
A
290.6941
9.6638
3
A
381.8485
106.9655
4
A
597.4765
7.0404
5
A
891.3410
35.0522
6
A
927.9430
4.9322
7
A
1038.5932
84.4881
8
A
1096.1375
53.4831
9
A
1329.5175
95.5241
10
A
1397.4758
2.3302
11
A
1470.9563
9.3051
12
A
1838.0462
210.9713
13
A
2938.1184
81.1205
14
A
3456.0482
4.1259
15
A
3803.1050
73.9364
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck