GENERAL INFO

Title: /template-3/int1 22_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236987
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: -2495.26160973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8848 -1.2468 2.2004 8.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.8710 -305.6525 -304.8743 -5.2981 27.0491 -6.6774

JOB |

Energies

Energy Value Units
SCF Done: -2495.26160973 Eh
Zero-point correction 0.623584 Eh
Thermal correction to Energy 0.685754 Eh
Thermal correction to Enthalpy 0.686872 Eh
Thermal correction to Gibbs Free Energy 0.518566 Eh
Sum of electronic and zero-point Energies -2494.638026 Eh
Sum of electronic and thermal Energies -2494.575855 Eh
Sum of electronic and thermal Enthalpies -2494.574737 Eh
Sum of electronic and thermal Free Energies -2494.743044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8848 -1.2468 2.2004 8.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.8711 -305.6526 -304.8742 -5.2981 27.0491 -6.6773

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