GENERAL INFO

Title: small_basis_A-5-Cl_NiITMe2ClPh_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C20H29ClN4Ni
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: -1628.18762256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8391 0.1721 1.9640 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1428 -121.8603 -150.0917 5.9131 1.5459 8.6494

JOB |

Energies

Energy Value Units
SCF Done: -1628.18762256 Eh
Zero-point correction 0.462967 Eh
Thermal correction to Energy 0.493880 Eh
Thermal correction to Enthalpy 0.494824 Eh
Thermal correction to Gibbs Free Energy 0.396318 Eh
Sum of electronic and zero-point Energies -1627.724656 Eh
Sum of electronic and thermal Energies -1627.693743 Eh
Sum of electronic and thermal Enthalpies -1627.692799 Eh
Sum of electronic and thermal Free Energies -1627.791304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8391 0.1721 1.9640 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1428 -121.8603 -150.0917 5.9133 1.5459 8.6494

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