GENERAL INFO

Title: /template-3/int1 7_FFONOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237002
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: -2495.25477936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 -7.6100 1.8717 8.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.7639 -275.8762 -312.5761 -1.5130 53.2841 -8.6110

JOB |

Energies

Energy Value Units
SCF Done: -2495.25477936 Eh
Zero-point correction 0.622929 Eh
Thermal correction to Energy 0.685390 Eh
Thermal correction to Enthalpy 0.686508 Eh
Thermal correction to Gibbs Free Energy 0.515670 Eh
Sum of electronic and zero-point Energies -2494.631851 Eh
Sum of electronic and thermal Energies -2494.569390 Eh
Sum of electronic and thermal Enthalpies -2494.568272 Eh
Sum of electronic and thermal Free Energies -2494.739109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 -7.6099 1.8718 8.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.7635 -275.8760 -312.5760 -1.5128 53.2840 -8.6111

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