GENERAL INFO

Title: 34_Int3ii-A_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60042
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: -6284.75016391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 -3.4618 0.5011 3.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.4820 -640.8803 -659.1422 -9.4306 5.7883 -11.3430

JOB |

Energies

Energy Value Units
SCF Done: -6284.75016391 Eh
Zero-point correction 1.692016 Eh
Thermal correction to Energy 1.800428 Eh
Thermal correction to Enthalpy 1.801372 Eh
Thermal correction to Gibbs Free Energy 1.539648 Eh
Sum of electronic and zero-point Energies -6283.058148 Eh
Sum of electronic and thermal Energies -6282.949736 Eh
Sum of electronic and thermal Enthalpies -6282.948792 Eh
Sum of electronic and thermal Free Energies -6283.210516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 -3.4618 0.5011 3.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.4821 -640.8804 -659.1423 -9.4306 5.7883 -11.3430

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