GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 TS2W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H19NO2
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: -635.405568359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 -3.1685 5.7784 6.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4971 -85.9669 -101.9622 19.8134 -28.7550 6.8889

JOB |

Energies

Energy Value Units
SCF Done: -635.405568359 Eh
Zero-point correction 0.280151 Eh
Thermal correction to Energy 0.296735 Eh
Thermal correction to Enthalpy 0.297679 Eh
Thermal correction to Gibbs Free Energy 0.235407 Eh
Sum of electronic and zero-point Energies -635.125418 Eh
Sum of electronic and thermal Energies -635.108833 Eh
Sum of electronic and thermal Enthalpies -635.107889 Eh
Sum of electronic and thermal Free Energies -635.170161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 -3.1685 5.7784 6.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4971 -85.9669 -101.9622 19.8134 -28.7550 6.8889

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