GENERAL INFO

Title: small_basis_D-3-Cl_tet-NiClPhIPhen2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C36H29ClN4Ni
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: -2237.96829722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5028 -9.8307 -0.4090 15.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8639 -202.2961 -222.2411 -38.6794 34.1540 2.6336

JOB |

Energies

Energy Value Units
SCF Done: -2237.96829722 Eh
Zero-point correction 0.563317 Eh
Thermal correction to Energy 0.598651 Eh
Thermal correction to Enthalpy 0.599595 Eh
Thermal correction to Gibbs Free Energy 0.494685 Eh
Sum of electronic and zero-point Energies -2237.404980 Eh
Sum of electronic and thermal Energies -2237.369646 Eh
Sum of electronic and thermal Enthalpies -2237.368702 Eh
Sum of electronic and thermal Free Energies -2237.473612 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5028 -9.8307 -0.4090 15.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8639 -202.2960 -222.2410 -38.6794 34.1540 2.6337

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