GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Minima Imine_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H15N
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -482.912078597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5349 0.7210 0.7723 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6264 -56.0713 -71.6733 -9.3933 -12.9655 8.5971

JOB |

Energies

Energy Value Units
SCF Done: -482.912078597 Eh
Zero-point correction 0.237015 Eh
Thermal correction to Energy 0.248794 Eh
Thermal correction to Enthalpy 0.249738 Eh
Thermal correction to Gibbs Free Energy 0.198138 Eh
Sum of electronic and zero-point Energies -482.675064 Eh
Sum of electronic and thermal Energies -482.663285 Eh
Sum of electronic and thermal Enthalpies -482.662341 Eh
Sum of electronic and thermal Free Energies -482.713941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5349 0.7210 0.7723 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6264 -56.0714 -71.6733 -9.3932 -12.9654 8.5971

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