GENERAL INFO

Title: /template-3/int2 7_FBIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236976
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: -3058.03966619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7864 0.3288 0.8746 7.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.9514 -378.0160 -368.4073 -26.2254 -5.1063 39.1965

JOB |

Energies

Energy Value Units
SCF Done: -3058.03966619 Eh
Zero-point correction 0.721865 Eh
Thermal correction to Energy 0.796946 Eh
Thermal correction to Enthalpy 0.798064 Eh
Thermal correction to Gibbs Free Energy 0.603562 Eh
Sum of electronic and zero-point Energies -3057.317801 Eh
Sum of electronic and thermal Energies -3057.242720 Eh
Sum of electronic and thermal Enthalpies -3057.241602 Eh
Sum of electronic and thermal Free Energies -3057.436104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7865 0.3288 0.8746 7.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.9516 -378.0159 -368.4075 -26.2255 -5.1063 39.1966

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