GENERAL INFO

Title: Ni_bpy_bpy_bpy_B12F12_0_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320031
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C30H24B12F12N6Ni
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C3 NOp 3

JOB |

Energies

Energy Value Units
SCF Done: -4489.64233690 Eh

Spin

S^2

S**2 before annihilation = 2.0053

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 44.4556 44.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8701 -304.8701 -413.9165 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4489.64233690 Eh
Zero-point correction 0.576223 Eh
Thermal correction to Energy 0.627985 Eh
Thermal correction to Enthalpy 0.628929 Eh
Thermal correction to Gibbs Free Energy 0.490939 Eh
Sum of electronic and zero-point Energies -4489.066114 Eh
Sum of electronic and thermal Energies -4489.014352 Eh
Sum of electronic and thermal Enthalpies -4489.013408 Eh
Sum of electronic and thermal Free Energies -4489.151398 Eh

Spin

S^2

S**2 before annihilation = 2.0053

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 44.4556 44.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8701 -304.8701 -413.9165 0.0000 0.0000 0.0000

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