GENERAL INFO

Title: B4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79278
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: Cu12
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2354.16710370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0011 0.0174 0.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0625 -160.4141 -148.7889 -0.3714 -1.8870 0.0774

JOB |

Energies

Energy Value Units
SCF Done: -2354.16710370 Eh
Zero-point correction 0.001369 Eh
Thermal correction to Energy 0.008619 Eh
Thermal correction to Enthalpy 0.009563 Eh
Thermal correction to Gibbs Free Energy -0.040056 Eh
Sum of electronic and zero-point Energies -2354.165734 Eh
Sum of electronic and thermal Energies -2354.158485 Eh
Sum of electronic and thermal Enthalpies -2354.157541 Eh
Sum of electronic and thermal Free Energies -2354.207160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0011 0.0174 0.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0625 -160.4141 -148.7889 -0.3714 -1.8870 0.0774

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