WebMO Job Summary
634764: CH3O2N TS1-1 carboxylic acid isomerization, 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
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.177062622 Hartree
ZPE
0.046259 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.126594 Hartree
Enthalpy
-245.125650 Hartree
Free Energy
-245.156611 Hartree
C
v
12.892 cal/mol-K
Entropy
65.164 cal/mol-K
Dipole Moment
3.2166 Debye
Server
default (4203581)
CPU time
125.7 sec
Geometry Sequence Energies
Step
Energy
0
-245.177062622
1
-245.177062622
2
-245.177062622
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.71162
0.45737041190
b
9.87349
0.32934417583
c
5.74013
0.19147012698
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
-1919.1355
628.0634
2
B1
147.9369
224.5641
3
B2
465.7867
1.6307
4
A2
545.6980
0.0000
5
B1
702.1357
0.2104
6
A1
769.4431
21.3256
7
B2
1072.4717
18.6778
8
A1
1094.1841
0.2917
9
B1
1111.4482
94.0739
10
A1
1537.7833
237.4705
11
B2
1619.8129
514.2523
12
A1
1650.4437
406.5472
13
A1
2222.3636
12.1314
14
A1
3619.9234
76.2143
15
B2
3745.9894
92.0784
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK