GENERAL INFO

Title: /template-2/int1 14_BFOAON
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236908
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: -2297.08894468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4240 -7.2636 1.8142 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.0319 -275.5386 -321.7929 17.3086 68.6654 -6.8003

JOB |

Energies

Energy Value Units
SCF Done: -2297.08894468 Eh
Zero-point correction 0.639180 Eh
Thermal correction to Energy 0.699223 Eh
Thermal correction to Enthalpy 0.700341 Eh
Thermal correction to Gibbs Free Energy 0.535967 Eh
Sum of electronic and zero-point Energies -2296.449765 Eh
Sum of electronic and thermal Energies -2296.389722 Eh
Sum of electronic and thermal Enthalpies -2296.388604 Eh
Sum of electronic and thermal Free Energies -2296.552978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4240 -7.2635 1.8142 7.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.0321 -275.5388 -321.7928 17.3086 68.6653 -6.8003

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