GENERAL INFO

Title: Ni_bpy_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320030
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C30H24N6Ni
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 D3 NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -2994.94323735 Eh

Spin

S^2

S**2 before annihilation = 2.0061

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
-118.5744 -118.5744 -145.6610 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2994.94323735 Eh
Zero-point correction 0.483681 Eh
Thermal correction to Energy 0.513330 Eh
Thermal correction to Enthalpy 0.514274 Eh
Thermal correction to Gibbs Free Energy 0.422024 Eh
Sum of electronic and zero-point Energies -2994.459556 Eh
Sum of electronic and thermal Energies -2994.429908 Eh
Sum of electronic and thermal Enthalpies -2994.428963 Eh
Sum of electronic and thermal Free Energies -2994.521213 Eh

Spin

S^2

S**2 before annihilation = 2.0061

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
-118.5744 -118.5744 -145.6610 0.0000 0.0000 -0.0000

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