GENERAL INFO

Title: small_basis_D-6-Cl_NiClIPhen2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C30H24ClN4Ni
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -2006.31738786 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 2.9412 -9.4230 9.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9988 -184.1858 -210.4362 4.7632 -26.8061 45.3964

JOB |

Energies

Energy Value Units
SCF Done: -2006.31738786 Eh
Zero-point correction 0.470760 Eh
Thermal correction to Energy 0.501611 Eh
Thermal correction to Enthalpy 0.502556 Eh
Thermal correction to Gibbs Free Energy 0.404281 Eh
Sum of electronic and zero-point Energies -2005.846628 Eh
Sum of electronic and thermal Energies -2005.815776 Eh
Sum of electronic and thermal Enthalpies -2005.814832 Eh
Sum of electronic and thermal Free Energies -2005.913107 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2940 2.9412 -9.4230 9.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9989 -184.1858 -210.4362 4.7632 -26.8061 45.3964

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