GENERAL INFO

Title: /template-2/int1 7_BFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236913
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: -2297.09417351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4388 -3.4429 -1.6784 5.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7306 -290.7432 -315.2940 32.2382 37.2102 5.3200

JOB |

Energies

Energy Value Units
SCF Done: -2297.09417351 Eh
Zero-point correction 0.639544 Eh
Thermal correction to Energy 0.699357 Eh
Thermal correction to Enthalpy 0.700475 Eh
Thermal correction to Gibbs Free Energy 0.536148 Eh
Sum of electronic and zero-point Energies -2296.454630 Eh
Sum of electronic and thermal Energies -2296.394817 Eh
Sum of electronic and thermal Enthalpies -2296.393699 Eh
Sum of electronic and thermal Free Energies -2296.558025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4388 -3.4429 -1.6784 5.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7314 -290.7436 -315.2942 32.2381 37.2101 5.3201

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