GENERAL INFO

Title: /template-3/int2 4_BBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236979
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: -3058.03955437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1247 -3.5770 3.7186 10.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.5972 -392.6715 -356.8908 -12.9881 -5.1800 -2.5872

JOB |

Energies

Energy Value Units
SCF Done: -3058.03955437 Eh
Zero-point correction 0.721561 Eh
Thermal correction to Energy 0.796946 Eh
Thermal correction to Enthalpy 0.798064 Eh
Thermal correction to Gibbs Free Energy 0.601012 Eh
Sum of electronic and zero-point Energies -3057.317993 Eh
Sum of electronic and thermal Energies -3057.242609 Eh
Sum of electronic and thermal Enthalpies -3057.241491 Eh
Sum of electronic and thermal Free Energies -3057.438542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1247 -3.5770 3.7186 10.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.5973 -392.6713 -356.8907 -12.9880 -5.1799 -2.5871

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