GENERAL INFO

Title: /template-3/int5 int5_1BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236957
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.20040269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0304 4.9363 -3.4135 7.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.5259 -377.9554 -428.2349 -56.4727 0.5706 2.6481

JOB |

Energies

Energy Value Units
SCF Done: -3403.20040269 Eh
Zero-point correction 0.850614 Eh
Thermal correction to Energy 0.937335 Eh
Thermal correction to Enthalpy 0.938453 Eh
Thermal correction to Gibbs Free Energy 0.714691 Eh
Sum of electronic and zero-point Energies -3402.349789 Eh
Sum of electronic and thermal Energies -3402.263068 Eh
Sum of electronic and thermal Enthalpies -3402.261950 Eh
Sum of electronic and thermal Free Energies -3402.485711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0304 4.9363 -3.4135 7.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-452.5260 -377.9553 -428.2349 -56.4727 0.5706 2.6481

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