GENERAL INFO

Title: /PaperStructures/Solvation/b3lyp/solution Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23372
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: -483.158752526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5468 0.5513 0.7126 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0306 -58.6550 -72.0618 -8.5855 -12.2842 7.5123

JOB |

Energies

Energy Value Units
SCF Done: -483.158752526 Eh
Zero-point correction 0.234891 Eh
Thermal correction to Energy 0.246819 Eh
Thermal correction to Enthalpy 0.247763 Eh
Thermal correction to Gibbs Free Energy 0.195339 Eh
Sum of electronic and zero-point Energies -482.923862 Eh
Sum of electronic and thermal Energies -482.911934 Eh
Sum of electronic and thermal Enthalpies -482.910990 Eh
Sum of electronic and thermal Free Energies -482.963413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5468 0.5513 0.7126 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0306 -58.6550 -72.0617 -8.5855 -12.2842 7.5123

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