GENERAL INFO

Title: 10_Int6-C_S_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60047
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C107H85CuFeN2NiO3P3
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: -5980.40689540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1217 -2.4124 -1.0907 12.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.3106 -603.8431 -636.0527 -5.6122 -13.7190 -3.1019

JOB |

Energies

Energy Value Units
SCF Done: -5980.40689540 Eh
Zero-point correction 1.622083 Eh
Thermal correction to Energy 1.723525 Eh
Thermal correction to Enthalpy 1.724469 Eh
Thermal correction to Gibbs Free Energy 1.480112 Eh
Sum of electronic and zero-point Energies -5978.784812 Eh
Sum of electronic and thermal Energies -5978.683370 Eh
Sum of electronic and thermal Enthalpies -5978.682426 Eh
Sum of electronic and thermal Free Energies -5978.926783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1217 -2.4124 -1.0907 12.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.3106 -603.8431 -636.0526 -5.6122 -13.7191 -3.1018

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