GENERAL INFO

Title: 21_Int7-A_S_NiCu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60032
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: -5980.40550435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4796 -4.2876 3.1604 10.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.8571 -629.3172 -621.1191 -1.2487 -22.1333 6.6346

JOB |

Energies

Energy Value Units
SCF Done: -5980.40550435 Eh
Zero-point correction 1.624625 Eh
Thermal correction to Energy 1.726052 Eh
Thermal correction to Enthalpy 1.726996 Eh
Thermal correction to Gibbs Free Energy 1.475543 Eh
Sum of electronic and zero-point Energies -5978.780879 Eh
Sum of electronic and thermal Energies -5978.679453 Eh
Sum of electronic and thermal Enthalpies -5978.678509 Eh
Sum of electronic and thermal Free Energies -5978.929961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4796 -4.2876 3.1604 10.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-491.8574 -629.3173 -621.1192 -1.2486 -22.1333 6.6345

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