GENERAL INFO

Title: C54H72_Ni_byp_byp_byp_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320034
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C84H96N6Ni
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5093.14021829 Eh

Spin

S^2

S**2 before annihilation = 2.0052

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3807 -0.3768 -13.9303 27.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.9892 -448.8231 -412.5086 3.5512 -44.2627 2.8598

JOB |

Energies

Energy Value Units
SCF Done: -5093.14021829 Eh
Zero-point correction 1.655684 Eh
Thermal correction to Energy 1.724025 Eh
Thermal correction to Enthalpy 1.724969 Eh
Thermal correction to Gibbs Free Energy 1.554147 Eh
Sum of electronic and zero-point Energies -5091.484534 Eh
Sum of electronic and thermal Energies -5091.416193 Eh
Sum of electronic and thermal Enthalpies -5091.415249 Eh
Sum of electronic and thermal Free Energies -5091.586072 Eh

Spin

S^2

S**2 before annihilation = 2.0052

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3807 -0.3768 -13.9303 27.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.9892 -448.8231 -412.5086 3.5512 -44.2627 2.8598

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