GENERAL INFO

Title: /template-3/int2 5_BBOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236978
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.02950329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3133 -5.1742 7.9649 9.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.4578 -400.1549 -344.2596 22.5388 -28.3903 21.8801

JOB |

Energies

Energy Value Units
SCF Done: -3058.02950329 Eh
Zero-point correction 0.721117 Eh
Thermal correction to Energy 0.796783 Eh
Thermal correction to Enthalpy 0.797901 Eh
Thermal correction to Gibbs Free Energy 0.598608 Eh
Sum of electronic and zero-point Energies -3057.308386 Eh
Sum of electronic and thermal Energies -3057.232720 Eh
Sum of electronic and thermal Enthalpies -3057.231602 Eh
Sum of electronic and thermal Free Energies -3057.430895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3133 -5.1742 7.9649 9.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.4578 -400.1551 -344.2596 22.5388 -28.3903 21.8801

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