GENERAL INFO

Title: Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320028
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C20H16N4Ni
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group D2 NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2497.90263495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0558 -66.2908 -132.0204 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2497.90263495 Eh
Zero-point correction 0.324746 Eh
Thermal correction to Energy 0.343619 Eh
Thermal correction to Enthalpy 0.344563 Eh
Thermal correction to Gibbs Free Energy 0.278734 Eh
Sum of electronic and zero-point Energies -2497.577889 Eh
Sum of electronic and thermal Energies -2497.559016 Eh
Sum of electronic and thermal Enthalpies -2497.558072 Eh
Sum of electronic and thermal Free Energies -2497.623901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0558 -66.2908 -132.0204 -0.0000 0.0000 0.0000

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