WebMO Job Summary
635200: CH3O2N TS1-2, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-245.21641216 Hartree
ZPE
0.049862 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.162646 Hartree
Enthalpy
-245.161702 Hartree
Free Energy
-245.192592 Hartree
C
v
12.762 cal/mol-K
Entropy
65.013 cal/mol-K
Dipole Moment
4.0672 Debye
Server
default (4204263)
CPU time
391.1 sec
Geometry Sequence Energies
Step
Energy
0
-245.216004098
1
-245.214437190
2
-245.216403442
3
-245.216412160
4
-245.216412160
5
-245.216412160
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.24801
0.37519322784
b
10.71012
0.35725114873
c
5.58545
0.18631055755
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-461.7608
100.7568
2
A
415.9461
244.4702
3
A
499.0162
1.4058
4
A
562.2512
28.1311
5
A
607.8951
9.8723
6
A
716.1082
35.7079
7
A
905.3204
78.7662
8
A
1116.1908
24.6413
9
A
1183.9881
116.7484
10
A
1318.6957
238.6734
11
A
1619.2275
83.5055
12
A
1823.3591
524.4508
13
A
3586.2275
39.8230
14
A
3709.7458
52.8232
15
A
3822.9052
88.8898
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp