GENERAL INFO

Title: /template-3/int1 12_BBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236997
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: -2495.25906277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2708 -2.5465 -4.1836 7.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6716 -301.6263 -297.4038 0.9082 17.3753 16.8000

JOB |

Energies

Energy Value Units
SCF Done: -2495.25906277 Eh
Zero-point correction 0.622938 Eh
Thermal correction to Energy 0.685366 Eh
Thermal correction to Enthalpy 0.686484 Eh
Thermal correction to Gibbs Free Energy 0.515704 Eh
Sum of electronic and zero-point Energies -2494.636125 Eh
Sum of electronic and thermal Energies -2494.573697 Eh
Sum of electronic and thermal Enthalpies -2494.572579 Eh
Sum of electronic and thermal Free Energies -2494.743359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2708 -2.5465 -4.1836 7.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6715 -301.6261 -297.4038 0.9082 17.3754 16.7999

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