GENERAL INFO

Title: 30_Int4i-C_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60025
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C109H89CuFeN2NiO6P3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -6284.74721611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6369 -0.5258 1.6933 10.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-507.6863 -632.5145 -667.7121 7.8779 2.7329 -10.1877

JOB |

Energies

Energy Value Units
SCF Done: -6284.74721611 Eh
Zero-point correction 1.691351 Eh
Thermal correction to Energy 1.799457 Eh
Thermal correction to Enthalpy 1.800401 Eh
Thermal correction to Gibbs Free Energy 1.539250 Eh
Sum of electronic and zero-point Energies -6283.055865 Eh
Sum of electronic and thermal Energies -6282.947759 Eh
Sum of electronic and thermal Enthalpies -6282.946815 Eh
Sum of electronic and thermal Free Energies -6283.207966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6369 -0.5258 1.6933 10.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-507.6864 -632.5146 -667.7121 7.8779 2.7329 -10.1877

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