GENERAL INFO

Title: Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320033
Program: Gaussian 16 AS64L-G16RevC.01
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 D2 NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -2499.20799146 Eh

Spin

S^2

S**2 before annihilation = 2.0057

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
-27.0345 -67.2945 -131.5292 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2499.20799146 Eh
Zero-point correction 0.323070 Eh
Thermal correction to Energy 0.342621 Eh
Thermal correction to Enthalpy 0.343565 Eh
Thermal correction to Gibbs Free Energy 0.274252 Eh
Sum of electronic and zero-point Energies -2498.884921 Eh
Sum of electronic and thermal Energies -2498.865371 Eh
Sum of electronic and thermal Enthalpies -2498.864427 Eh
Sum of electronic and thermal Free Energies -2498.933739 Eh

Spin

S^2

S**2 before annihilation = 2.0057

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
-27.0345 -67.2945 -131.5292 0.0000 -0.0000 -0.0000

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