GENERAL INFO

Title: 9_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248826
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C54H59BCuIN2O4P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3546.21026435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5286 2.2817 -6.8608 11.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.3524 -388.8973 -426.2174 18.6121 1.1611 6.3141

JOB |

Energies

Energy Value Units
SCF Done: -3546.21026435 Eh
Zero-point correction 1.016793 Eh
Thermal correction to Energy 1.083924 Eh
Thermal correction to Enthalpy 1.084868 Eh
Thermal correction to Gibbs Free Energy 0.908176 Eh
Sum of electronic and zero-point Energies -3545.193471 Eh
Sum of electronic and thermal Energies -3545.126341 Eh
Sum of electronic and thermal Enthalpies -3545.125397 Eh
Sum of electronic and thermal Free Energies -3545.302088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5286 2.2817 -6.8608 11.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.3517 -388.8970 -426.2175 18.6121 1.1612 6.3141

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