GENERAL INFO

Title: small_basis_C-2-Cl_NiIXy2_e2PhCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C44H45ClN4Ni
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: -2552.44902447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9480 3.1319 0.6028 7.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6008 -286.8961 -280.6506 -22.4277 -9.9515 -1.0378

JOB |

Energies

Energy Value Units
SCF Done: -2552.44902447 Eh
Zero-point correction 0.785476 Eh
Thermal correction to Energy 0.832840 Eh
Thermal correction to Enthalpy 0.833784 Eh
Thermal correction to Gibbs Free Energy 0.707977 Eh
Sum of electronic and zero-point Energies -2551.663548 Eh
Sum of electronic and thermal Energies -2551.616185 Eh
Sum of electronic and thermal Enthalpies -2551.615240 Eh
Sum of electronic and thermal Free Energies -2551.741048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9480 3.1319 0.6028 7.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6007 -286.8963 -280.6507 -22.4276 -9.9515 -1.0379

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