GENERAL INFO

Title: C54H72_Ni_byp_byp_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320029
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C74H88N4Ni
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4597.98040448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7832 -6.3756 16.5837 20.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.0639 -353.4740 -399.4581 -0.7873 -27.3257 -13.0431

JOB |

Energies

Energy Value Units
SCF Done: -4597.98040448 Eh
Zero-point correction 1.496656 Eh
Thermal correction to Energy 1.554310 Eh
Thermal correction to Enthalpy 1.555254 Eh
Thermal correction to Gibbs Free Energy 1.410342 Eh
Sum of electronic and zero-point Energies -4596.483748 Eh
Sum of electronic and thermal Energies -4596.426094 Eh
Sum of electronic and thermal Enthalpies -4596.425150 Eh
Sum of electronic and thermal Free Energies -4596.570063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7832 -6.3756 16.5837 20.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.0639 -353.4740 -399.4581 -0.7873 -27.3257 -13.0431

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