GENERAL INFO

Title: /template-3/int2 6_FBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236977
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.03590828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 -7.7621 2.0968 8.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.5347 -418.3144 -356.5829 49.4249 20.2490 -36.3594

JOB |

Energies

Energy Value Units
SCF Done: -3058.03590828 Eh
Zero-point correction 0.721590 Eh
Thermal correction to Energy 0.797107 Eh
Thermal correction to Enthalpy 0.798225 Eh
Thermal correction to Gibbs Free Energy 0.600966 Eh
Sum of electronic and zero-point Energies -3057.314318 Eh
Sum of electronic and thermal Energies -3057.238801 Eh
Sum of electronic and thermal Enthalpies -3057.237683 Eh
Sum of electronic and thermal Free Energies -3057.434943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 -7.7621 2.0967 8.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.5354 -418.3146 -356.5829 49.4250 20.2489 -36.3596

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