GENERAL INFO

Title: /template-2/int1 24_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236898
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: -2297.09424827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7259 -5.7556 -2.0856 7.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9550 -284.4427 -290.0188 -11.6327 -3.7570 6.6056

JOB |

Energies

Energy Value Units
SCF Done: -2297.09424827 Eh
Zero-point correction 0.639213 Eh
Thermal correction to Energy 0.699283 Eh
Thermal correction to Enthalpy 0.700401 Eh
Thermal correction to Gibbs Free Energy 0.536238 Eh
Sum of electronic and zero-point Energies -2296.455035 Eh
Sum of electronic and thermal Energies -2296.394966 Eh
Sum of electronic and thermal Enthalpies -2296.393848 Eh
Sum of electronic and thermal Free Energies -2296.558010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7259 -5.7556 -2.0856 7.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9546 -284.4425 -290.0189 -11.6328 -3.7570 6.6055

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