GENERAL INFO

Title: 5-7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248828
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: -3546.22280205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 -5.9063 -5.4651 8.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.4197 -402.1737 -435.8543 -25.4746 12.7649 7.8696

JOB |

Energies

Energy Value Units
SCF Done: -3546.22280205 Eh
Zero-point correction 1.017415 Eh
Thermal correction to Energy 1.084354 Eh
Thermal correction to Enthalpy 1.085299 Eh
Thermal correction to Gibbs Free Energy 0.910959 Eh
Sum of electronic and zero-point Energies -3545.205387 Eh
Sum of electronic and thermal Energies -3545.138448 Eh
Sum of electronic and thermal Enthalpies -3545.137503 Eh
Sum of electronic and thermal Free Energies -3545.311843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 -5.9063 -5.4651 8.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.4198 -402.1738 -435.8544 -25.4745 12.7649 7.8696

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