GENERAL INFO

Title: /template-2/int1 6_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236914
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: -2297.09573829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4277 -3.3638 3.2006 5.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8637 -285.7495 -309.4090 -21.3470 39.8909 -5.8419

JOB |

Energies

Energy Value Units
SCF Done: -2297.09573829 Eh
Zero-point correction 0.639439 Eh
Thermal correction to Energy 0.699358 Eh
Thermal correction to Enthalpy 0.700476 Eh
Thermal correction to Gibbs Free Energy 0.537158 Eh
Sum of electronic and zero-point Energies -2296.456299 Eh
Sum of electronic and thermal Energies -2296.396380 Eh
Sum of electronic and thermal Enthalpies -2296.395263 Eh
Sum of electronic and thermal Free Energies -2296.558581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4277 -3.3638 3.2006 5.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8639 -285.7499 -309.4090 -21.3469 39.8909 -5.8419

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