GENERAL INFO

Title: B4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79277
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: Cu14
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: -2746.62036504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 0.0374 -0.0199 0.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3895 -180.3698 -178.3078 -0.0121 -0.2204 3.6892

JOB |

Energies

Energy Value Units
SCF Done: -2746.62036504 Eh
Zero-point correction 0.001550 Eh
Thermal correction to Energy 0.008645 Eh
Thermal correction to Enthalpy 0.009589 Eh
Thermal correction to Gibbs Free Energy -0.039062 Eh
Sum of electronic and zero-point Energies -2746.618815 Eh
Sum of electronic and thermal Energies -2746.611720 Eh
Sum of electronic and thermal Enthalpies -2746.610776 Eh
Sum of electronic and thermal Free Energies -2746.659427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 0.0374 -0.0199 0.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3895 -180.3698 -178.3077 -0.0121 -0.2204 3.6892

Report data Creative Commons License
This HTML file Creative Commons License