GENERAL INFO

Title: Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320026
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C30H24N6Ni
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2993.02954747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5725 1.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0791 -108.3844 -120.7816 -0.2774 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2993.02954747 Eh
Zero-point correction 0.484524 Eh
Thermal correction to Energy 0.513941 Eh
Thermal correction to Enthalpy 0.514885 Eh
Thermal correction to Gibbs Free Energy 0.422957 Eh
Sum of electronic and zero-point Energies -2992.545023 Eh
Sum of electronic and thermal Energies -2992.515606 Eh
Sum of electronic and thermal Enthalpies -2992.514662 Eh
Sum of electronic and thermal Free Energies -2992.606590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.5725 1.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0791 -108.3844 -120.7816 -0.2774 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License