GENERAL INFO

Title: /template-3/int1 24_FBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236984
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: -2495.26311643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5442 -1.1203 1.1107 7.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.5555 -309.7265 -301.6044 -0.3495 -39.0777 0.6328

JOB |

Energies

Energy Value Units
SCF Done: -2495.26311643 Eh
Zero-point correction 0.623536 Eh
Thermal correction to Energy 0.685620 Eh
Thermal correction to Enthalpy 0.686738 Eh
Thermal correction to Gibbs Free Energy 0.519820 Eh
Sum of electronic and zero-point Energies -2494.639580 Eh
Sum of electronic and thermal Energies -2494.577496 Eh
Sum of electronic and thermal Enthalpies -2494.576378 Eh
Sum of electronic and thermal Free Energies -2494.743296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5442 -1.1203 1.1108 7.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.5550 -309.7260 -301.6042 -0.3496 -39.0775 0.6327

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