GENERAL INFO

Title: /template-3/int1 15_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236994
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: -2495.26060028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0109 -0.0376 3.9717 7.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.8150 -306.4990 -322.9240 -22.4679 48.1197 -10.1706

JOB |

Energies

Energy Value Units
SCF Done: -2495.26060028 Eh
Zero-point correction 0.623276 Eh
Thermal correction to Energy 0.685459 Eh
Thermal correction to Enthalpy 0.686577 Eh
Thermal correction to Gibbs Free Energy 0.516641 Eh
Sum of electronic and zero-point Energies -2494.637324 Eh
Sum of electronic and thermal Energies -2494.575141 Eh
Sum of electronic and thermal Enthalpies -2494.574024 Eh
Sum of electronic and thermal Free Energies -2494.743959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0109 -0.0376 3.9717 7.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.8148 -306.4986 -322.9241 -22.4675 48.1197 -10.1706

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