GENERAL INFO

Title: /SupportingStructures/Benchmark/pbepbe Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H15N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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: -482.367450678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5517 0.5887 0.7802 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8000 -57.6924 -72.4242 -8.0843 -12.6757 8.3629

JOB |

Energies

Energy Value Units
SCF Done: -482.367450678 Eh
Zero-point correction 0.228729 Eh
Thermal correction to Energy 0.241014 Eh
Thermal correction to Enthalpy 0.241958 Eh
Thermal correction to Gibbs Free Energy 0.188854 Eh
Sum of electronic and zero-point Energies -482.138722 Eh
Sum of electronic and thermal Energies -482.126437 Eh
Sum of electronic and thermal Enthalpies -482.125493 Eh
Sum of electronic and thermal Free Energies -482.178597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5517 0.5887 0.7802 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8000 -57.6924 -72.4242 -8.0843 -12.6757 8.3629

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