GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RM06 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -711.835861501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8703 -5.3346 3.1168 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1632 -112.4340 -92.8479 24.8315 -7.8276 20.5164

JOB |

Energies

Energy Value Units
SCF Done: -711.835861501 Eh
Zero-point correction 0.306290 Eh
Thermal correction to Energy 0.325048 Eh
Thermal correction to Enthalpy 0.325992 Eh
Thermal correction to Gibbs Free Energy 0.259161 Eh
Sum of electronic and zero-point Energies -711.529572 Eh
Sum of electronic and thermal Energies -711.510814 Eh
Sum of electronic and thermal Enthalpies -711.509870 Eh
Sum of electronic and thermal Free Energies -711.576701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8703 -5.3346 3.1168 6.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1632 -112.4340 -92.8479 24.8315 -7.8276 20.5164

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