GENERAL INFO

Title: /SupportingStructures/Benchmark/m06 Imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H15N
Calculation type: Geometry optimization Minimum
Method(s): RM06 - 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: -482.618647754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 0.5550 0.8058 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0243 -57.6949 -71.4890 -8.4523 -13.2116 8.3884

JOB |

Energies

Energy Value Units
SCF Done: -482.618647754 Eh
Zero-point correction 0.233951 Eh
Thermal correction to Energy 0.245862 Eh
Thermal correction to Enthalpy 0.246806 Eh
Thermal correction to Gibbs Free Energy 0.195027 Eh
Sum of electronic and zero-point Energies -482.384697 Eh
Sum of electronic and thermal Energies -482.372786 Eh
Sum of electronic and thermal Enthalpies -482.371842 Eh
Sum of electronic and thermal Free Energies -482.423621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 0.5550 0.8058 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0243 -57.6949 -71.4890 -8.4523 -13.2116 8.3884

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