GENERAL INFO

Title: P3c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88103
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H13N
Calculation type: Geometry optimization Minimum
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: -519.797671739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4983 0.6393 2.4776 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9107 -73.1421 -71.5224 2.3342 4.5132 -2.0781

JOB |

Energies

Energy Value Units
SCF Done: -519.797671739 Eh
Zero-point correction 0.219753 Eh
Thermal correction to Energy 0.230996 Eh
Thermal correction to Enthalpy 0.231940 Eh
Thermal correction to Gibbs Free Energy 0.181726 Eh
Sum of electronic and zero-point Energies -519.577919 Eh
Sum of electronic and thermal Energies -519.566676 Eh
Sum of electronic and thermal Enthalpies -519.565732 Eh
Sum of electronic and thermal Free Energies -519.615946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4983 0.6393 2.4776 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9107 -73.1421 -71.5224 2.3342 4.5132 -2.0781

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