GENERAL INFO

Title: /template-3/int1 3_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237006
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: -2495.26321242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4666 -1.2737 4.7877 6.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2735 -303.1811 -319.2631 -23.4900 45.1991 -16.8122

JOB |

Energies

Energy Value Units
SCF Done: -2495.26321242 Eh
Zero-point correction 0.623396 Eh
Thermal correction to Energy 0.685525 Eh
Thermal correction to Enthalpy 0.686643 Eh
Thermal correction to Gibbs Free Energy 0.517968 Eh
Sum of electronic and zero-point Energies -2494.639816 Eh
Sum of electronic and thermal Energies -2494.577687 Eh
Sum of electronic and thermal Enthalpies -2494.576569 Eh
Sum of electronic and thermal Free Energies -2494.745244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4666 -1.2737 4.7877 6.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2730 -303.1806 -319.2629 -23.4899 45.1992 -16.8123

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