WebMO Job Summary
635205: CH3O2N TS9-11, 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
-245.02807997 Hartree
ZPE
0.047959 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-244.976135 Hartree
Enthalpy
-244.975191 Hartree
Free Energy
-245.006208 Hartree
C
v
12.738 cal/mol-K
Entropy
65.281 cal/mol-K
Dipole Moment
6.1760 Debye
Server
default (4204268)
CPU time
1051.9 sec
Geometry Sequence Energies
Step
Energy
0
-244.932388431
1
-244.995845919
2
-245.021354414
3
-245.027425010
4
-245.025925284
5
-245.026685582
6
-245.027372197
7
-245.027703541
8
-245.027856399
9
-245.027969533
10
-245.028008095
11
-245.028029065
12
-245.028047702
13
-245.028064365
14
-245.028073688
15
-245.028077748
16
-245.028079129
17
-245.028079732
18
-245.028079970
19
-245.028079970
20
-245.028079970
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
17.99210
0.60015185572
b
7.26882
0.24246173665
c
5.70812
0.19040238831
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-530.2493
75.3830
2
A
317.7703
54.4785
3
A
455.5152
40.2595
4
A
547.1854
118.0756
5
A
687.1217
78.4892
6
A
741.0563
49.1437
7
A
1016.8062
20.3216
8
A
1059.5563
1.5028
9
A
1323.0835
19.6830
10
A
1356.7700
71.7104
11
A
1565.5337
72.0719
12
A
1669.3653
299.5678
13
A
3083.3384
21.8473
14
A
3546.1371
85.0947
15
A
3682.3903
87.0481
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER