GENERAL INFO

Title: /template-3/int1 13_FFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236996
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: -2495.25963173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1258 -2.9670 -4.0512 8.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.0697 -306.5503 -295.4505 -8.0039 -10.6480 6.6608

JOB |

Energies

Energy Value Units
SCF Done: -2495.25963173 Eh
Zero-point correction 0.622923 Eh
Thermal correction to Energy 0.685457 Eh
Thermal correction to Enthalpy 0.686575 Eh
Thermal correction to Gibbs Free Energy 0.515748 Eh
Sum of electronic and zero-point Energies -2494.636709 Eh
Sum of electronic and thermal Energies -2494.574175 Eh
Sum of electronic and thermal Enthalpies -2494.573057 Eh
Sum of electronic and thermal Free Energies -2494.743884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1258 -2.9669 -4.0512 8.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.0693 -306.5502 -295.4505 -8.0039 -10.6481 6.6607

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