GENERAL INFO

Title: /template-2/int1 1_BFONON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236919
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H30N6O2Pd
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: -2297.08951149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -9.8921 0.0692 9.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5253 -274.8768 -320.6127 2.2371 56.2149 -4.4060

JOB |

Energies

Energy Value Units
SCF Done: -2297.08951149 Eh
Zero-point correction 0.639152 Eh
Thermal correction to Energy 0.699163 Eh
Thermal correction to Enthalpy 0.700280 Eh
Thermal correction to Gibbs Free Energy 0.534302 Eh
Sum of electronic and zero-point Energies -2296.450359 Eh
Sum of electronic and thermal Energies -2296.390349 Eh
Sum of electronic and thermal Enthalpies -2296.389231 Eh
Sum of electronic and thermal Free Energies -2296.555209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -9.8920 0.0692 9.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.5251 -274.8763 -320.6127 2.2372 56.2146 -4.4059

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