GENERAL INFO

Title: /template-3/int1 4_BFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237005
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: -2495.26197500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5076 -2.2431 2.8056 8.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.2452 -299.6020 -309.1203 1.8078 16.2928 -5.2292

JOB |

Energies

Energy Value Units
SCF Done: -2495.26197500 Eh
Zero-point correction 0.623354 Eh
Thermal correction to Energy 0.685536 Eh
Thermal correction to Enthalpy 0.686654 Eh
Thermal correction to Gibbs Free Energy 0.518580 Eh
Sum of electronic and zero-point Energies -2494.638621 Eh
Sum of electronic and thermal Energies -2494.576439 Eh
Sum of electronic and thermal Enthalpies -2494.575321 Eh
Sum of electronic and thermal Free Energies -2494.743395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5076 -2.2431 2.8056 8.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.2456 -299.6025 -309.1205 1.8079 16.2929 -5.2292

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