GENERAL INFO

Title: small_basis_IMes_IMes_gecp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C21H24N2
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -924.227017658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 2.6217 0.5629 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5628 -127.3436 -125.3203 14.0438 0.3848 -5.0935

JOB |

Energies

Energy Value Units
SCF Done: -924.227017658 Eh
Zero-point correction 0.399052 Eh
Thermal correction to Energy 0.422165 Eh
Thermal correction to Enthalpy 0.423110 Eh
Thermal correction to Gibbs Free Energy 0.345584 Eh
Sum of electronic and zero-point Energies -923.827965 Eh
Sum of electronic and thermal Energies -923.804852 Eh
Sum of electronic and thermal Enthalpies -923.803908 Eh
Sum of electronic and thermal Free Energies -923.881434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 2.6217 0.5629 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5628 -127.3436 -125.3203 14.0437 0.3848 -5.0935

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