GENERAL INFO

Title: 15_Int6-C_R_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60038
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: -5980.42042505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3221 -0.0064 2.6883 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.9233 -625.1187 -624.0465 12.8148 4.4321 -19.1611

JOB |

Energies

Energy Value Units
SCF Done: -5980.42042505 Eh
Zero-point correction 1.623848 Eh
Thermal correction to Energy 1.725131 Eh
Thermal correction to Enthalpy 1.726075 Eh
Thermal correction to Gibbs Free Energy 1.478893 Eh
Sum of electronic and zero-point Energies -5978.796577 Eh
Sum of electronic and thermal Energies -5978.695294 Eh
Sum of electronic and thermal Enthalpies -5978.694350 Eh
Sum of electronic and thermal Free Energies -5978.941532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3221 -0.0064 2.6883 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.9233 -625.1187 -624.0465 12.8148 4.4320 -19.1610

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