GENERAL INFO

Title: Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320027
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: -2499.22312705 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
-29.7743 -65.1413 -132.2106 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2499.22312705 Eh
Zero-point correction 0.324662 Eh
Thermal correction to Energy 0.343530 Eh
Thermal correction to Enthalpy 0.344474 Eh
Thermal correction to Gibbs Free Energy 0.278624 Eh
Sum of electronic and zero-point Energies -2498.898465 Eh
Sum of electronic and thermal Energies -2498.879597 Eh
Sum of electronic and thermal Enthalpies -2498.878653 Eh
Sum of electronic and thermal Free Energies -2498.944503 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
-29.7743 -65.1413 -132.2106 0.0000 0.0000 -0.0000

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