GENERAL INFO

Title: Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C20H16N4Ni
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: 2 3

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2497.89259208 Eh

Spin

S^2

S**2 before annihilation = 2.0046

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
-27.9327 -67.6049 -132.2530 0.0001 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2497.89259208 Eh
Zero-point correction 0.323409 Eh
Thermal correction to Energy 0.342908 Eh
Thermal correction to Enthalpy 0.343852 Eh
Thermal correction to Gibbs Free Energy 0.274141 Eh
Sum of electronic and zero-point Energies -2497.569183 Eh
Sum of electronic and thermal Energies -2497.549684 Eh
Sum of electronic and thermal Enthalpies -2497.548740 Eh
Sum of electronic and thermal Free Energies -2497.618451 Eh

Spin

S^2

S**2 before annihilation = 2.0046

IR spectrum

Selected frequency:

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
-27.9327 -67.6049 -132.2530 0.0001 0.0000 -0.0000

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