GENERAL INFO

Title: P3a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88105
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: -519.839545417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8066 2.1658 1.3338 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0316 -62.9582 -74.6417 2.2659 6.0125 3.1209

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Energies

Energy Value Units
SCF Done: -519.839545417 Eh
Zero-point correction 0.221065 Eh
Thermal correction to Energy 0.232173 Eh
Thermal correction to Enthalpy 0.233117 Eh
Thermal correction to Gibbs Free Energy 0.183664 Eh
Sum of electronic and zero-point Energies -519.618480 Eh
Sum of electronic and thermal Energies -519.607372 Eh
Sum of electronic and thermal Enthalpies -519.606428 Eh
Sum of electronic and thermal Free Energies -519.655881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8066 2.1658 1.3338 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0316 -62.9581 -74.6417 2.2659 6.0125 3.1209

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