GENERAL INFO

Title: /template-3/int1 5_BBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237004
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H28F2N6O2Pd
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: -2495.26019356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3830 -4.4340 -1.6465 7.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.5606 -293.6961 -299.7727 12.8336 0.7530 11.1557

JOB |

Energies

Energy Value Units
SCF Done: -2495.26019356 Eh
Zero-point correction 0.623230 Eh
Thermal correction to Energy 0.685455 Eh
Thermal correction to Enthalpy 0.686573 Eh
Thermal correction to Gibbs Free Energy 0.516720 Eh
Sum of electronic and zero-point Energies -2494.636964 Eh
Sum of electronic and thermal Energies -2494.574738 Eh
Sum of electronic and thermal Enthalpies -2494.573620 Eh
Sum of electronic and thermal Free Energies -2494.743474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3829 -4.4340 -1.6466 7.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.5610 -293.6965 -299.7729 12.8336 0.7529 11.1557

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