GENERAL INFO

Title: /template-3/int1 9_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237000
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H28F2N6O2Pd
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2495.27008178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4022 -1.1842 -0.4139 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.0613 -312.9042 -304.1846 10.5781 -3.1478 5.3417

JOB |

Energies

Energy Value Units
SCF Done: -2495.27008178 Eh
Zero-point correction 0.623488 Eh
Thermal correction to Energy 0.685626 Eh
Thermal correction to Enthalpy 0.686743 Eh
Thermal correction to Gibbs Free Energy 0.519197 Eh
Sum of electronic and zero-point Energies -2494.646593 Eh
Sum of electronic and thermal Energies -2494.584456 Eh
Sum of electronic and thermal Enthalpies -2494.583338 Eh
Sum of electronic and thermal Free Energies -2494.750885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4022 -1.1843 -0.4139 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.0621 -312.9047 -304.1849 10.5781 -3.1480 5.3416

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