GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2WW
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -712.345489954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -5.0749 2.9729 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3405 -113.7845 -93.1891 24.4720 -5.4650 20.4819

JOB |

Energies

Energy Value Units
SCF Done: -712.345489954 Eh
Zero-point correction 0.306625 Eh
Thermal correction to Energy 0.325687 Eh
Thermal correction to Enthalpy 0.326631 Eh
Thermal correction to Gibbs Free Energy 0.257798 Eh
Sum of electronic and zero-point Energies -712.038865 Eh
Sum of electronic and thermal Energies -712.019803 Eh
Sum of electronic and thermal Enthalpies -712.018859 Eh
Sum of electronic and thermal Free Energies -712.087692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -5.0749 2.9729 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3405 -113.7845 -93.1891 24.4720 -5.4650 20.4819

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