GENERAL INFO

Title: /template-3/int1 19_FBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236990
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: -2495.26513970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2821 -1.1881 1.2448 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5888 -329.0377 -304.6066 5.0538 34.0082 4.5910

JOB |

Energies

Energy Value Units
SCF Done: -2495.26513970 Eh
Zero-point correction 0.623319 Eh
Thermal correction to Energy 0.685534 Eh
Thermal correction to Enthalpy 0.686652 Eh
Thermal correction to Gibbs Free Energy 0.518617 Eh
Sum of electronic and zero-point Energies -2494.641821 Eh
Sum of electronic and thermal Energies -2494.579606 Eh
Sum of electronic and thermal Enthalpies -2494.578488 Eh
Sum of electronic and thermal Free Energies -2494.746523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2821 -1.1881 1.2448 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5888 -329.0379 -304.6066 5.0537 34.0083 4.5909

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