GENERAL INFO

Title: B5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79273
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: CCu24O
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: -4821.97341291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 0.4154 -0.9924 1.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2060 -332.5796 -307.6027 -5.0437 0.3500 2.6894

JOB |

Energies

Energy Value Units
SCF Done: -4821.97341291 Eh
Zero-point correction 0.008059 Eh
Thermal correction to Energy 0.018197 Eh
Thermal correction to Enthalpy 0.019141 Eh
Thermal correction to Gibbs Free Energy -0.038390 Eh
Sum of electronic and zero-point Energies -4821.965354 Eh
Sum of electronic and thermal Energies -4821.955216 Eh
Sum of electronic and thermal Enthalpies -4821.954272 Eh
Sum of electronic and thermal Free Energies -4822.011803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 0.4154 -0.9925 1.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2060 -332.5796 -307.6026 -5.0437 0.3500 2.6894

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