WebMO Job Summary
635203: CH3O2N TS4-6, 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
-245.120311909 Hartree
ZPE
0.048884 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.067324 Hartree
Enthalpy
-245.066380 Hartree
Free Energy
-245.097787 Hartree
C
v
12.154 cal/mol-K
Entropy
66.102 cal/mol-K
Dipole Moment
2.7043 Debye
Server
default (4204266)
CPU time
602.8 sec
Geometry Sequence Energies
Step
Energy
0
-245.118556281
1
-245.119519130
2
-245.120828316
3
-245.120022118
4
-245.120221088
5
-245.120263749
6
-245.120296179
7
-245.120278635
8
-245.120311722
9
-245.120311909
10
-245.120311909
11
-245.120311909
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.08235
0.87001354784
b
5.59002
0.18646299634
c
5.09009
0.16978712653
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-288.0597
18.6097
2
A
215.0951
44.7338
3
A
287.8784
12.9272
4
A
657.2045
18.8762
5
A
862.2973
4.3042
6
A
997.3581
249.7623
7
A
1062.3732
9.4141
8
A
1223.5104
100.0757
9
A
1310.7738
3.8280
10
A
1371.9047
4.6104
11
A
1639.7977
24.1614
12
A
1830.8393
284.9322
13
A
3014.1081
54.4591
14
A
3446.2916
0.4096
15
A
3538.3301
10.5780
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.