GENERAL INFO

Title: /template-2/int1 4_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236916
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: -2297.10389249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -0.5388 1.3302 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2032 -300.3999 -316.9303 20.1635 19.2504 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -2297.10389249 Eh
Zero-point correction 0.639612 Eh
Thermal correction to Energy 0.699415 Eh
Thermal correction to Enthalpy 0.700533 Eh
Thermal correction to Gibbs Free Energy 0.538311 Eh
Sum of electronic and zero-point Energies -2296.464280 Eh
Sum of electronic and thermal Energies -2296.404477 Eh
Sum of electronic and thermal Enthalpies -2296.403359 Eh
Sum of electronic and thermal Free Energies -2296.565582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -0.5388 1.3302 1.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2028 -300.3997 -316.9302 20.1634 19.2504 -0.0393

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