GENERAL INFO

Title: /template-2/int1 9_FBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236912
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: -2297.09893000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7675 -1.9691 1.6486 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6775 -300.6393 -295.0307 -10.4656 -27.2362 -3.9499

JOB |

Energies

Energy Value Units
SCF Done: -2297.09893000 Eh
Zero-point correction 0.639484 Eh
Thermal correction to Energy 0.699428 Eh
Thermal correction to Enthalpy 0.700546 Eh
Thermal correction to Gibbs Free Energy 0.538885 Eh
Sum of electronic and zero-point Energies -2296.459446 Eh
Sum of electronic and thermal Energies -2296.399502 Eh
Sum of electronic and thermal Enthalpies -2296.398384 Eh
Sum of electronic and thermal Free Energies -2296.560045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 -1.9692 1.6487 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6775 -300.6392 -295.0306 -10.4656 -27.2363 -3.9499

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