GENERAL INFO

Title: /template-3/int1 16_FBONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236993
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: -2495.25670910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9288 -9.1733 -0.6718 9.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3797 -266.2876 -312.4402 1.9378 5.8773 1.7393

JOB |

Energies

Energy Value Units
SCF Done: -2495.25670910 Eh
Zero-point correction 0.623076 Eh
Thermal correction to Energy 0.685343 Eh
Thermal correction to Enthalpy 0.686460 Eh
Thermal correction to Gibbs Free Energy 0.517660 Eh
Sum of electronic and zero-point Energies -2494.633633 Eh
Sum of electronic and thermal Energies -2494.571367 Eh
Sum of electronic and thermal Enthalpies -2494.570249 Eh
Sum of electronic and thermal Free Energies -2494.739049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9288 -9.1733 -0.6718 9.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.3794 -266.2871 -312.4402 1.9379 5.8775 1.7394

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