GENERAL INFO

Title: P3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88104
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: -519.839799038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 2.4880 1.4342 2.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6572 -64.1562 -72.6835 -1.7344 -6.2069 3.8780

JOB |

Energies

Energy Value Units
SCF Done: -519.839799038 Eh
Zero-point correction 0.220932 Eh
Thermal correction to Energy 0.232209 Eh
Thermal correction to Enthalpy 0.233153 Eh
Thermal correction to Gibbs Free Energy 0.183039 Eh
Sum of electronic and zero-point Energies -519.618867 Eh
Sum of electronic and thermal Energies -519.607590 Eh
Sum of electronic and thermal Enthalpies -519.606646 Eh
Sum of electronic and thermal Free Energies -519.656760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 2.4880 1.4342 2.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6572 -64.1562 -72.6835 -1.7344 -6.2069 3.8780

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