GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_6311dp Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H15N
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -483.116128145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 0.6495 0.7930 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2455 -57.5682 -72.3691 -9.4501 -13.1762 8.4713

JOB |

Energies

Energy Value Units
SCF Done: -483.116128145 Eh
Zero-point correction 0.234387 Eh
Thermal correction to Energy 0.246363 Eh
Thermal correction to Enthalpy 0.247307 Eh
Thermal correction to Gibbs Free Energy 0.194797 Eh
Sum of electronic and zero-point Energies -482.881741 Eh
Sum of electronic and thermal Energies -482.869766 Eh
Sum of electronic and thermal Enthalpies -482.868821 Eh
Sum of electronic and thermal Free Energies -482.921331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6275 0.6495 0.7930 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2455 -57.5682 -72.3691 -9.4501 -13.1762 8.4713

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