GENERAL INFO

Title: /template-3/int1 23_BFOAOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236986
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: -2495.25727084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 -4.3191 0.2877 4.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.3819 -282.7398 -303.1577 -1.5447 31.1733 -0.6169

JOB |

Energies

Energy Value Units
SCF Done: -2495.25727084 Eh
Zero-point correction 0.623497 Eh
Thermal correction to Energy 0.685705 Eh
Thermal correction to Enthalpy 0.686823 Eh
Thermal correction to Gibbs Free Energy 0.518811 Eh
Sum of electronic and zero-point Energies -2494.633774 Eh
Sum of electronic and thermal Energies -2494.571566 Eh
Sum of electronic and thermal Enthalpies -2494.570448 Eh
Sum of electronic and thermal Free Energies -2494.738460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 -4.3191 0.2877 4.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.3820 -282.7401 -303.1577 -1.5448 31.1734 -0.6170

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