GENERAL INFO

Title: /template-3/int3 int3c5_BFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236965
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: -3058.04729101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 5.8758 1.4983 6.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.2195 -378.1265 -384.7160 -48.9112 58.5525 -0.5464

JOB |

Energies

Energy Value Units
SCF Done: -3058.04729101 Eh
Zero-point correction 0.722007 Eh
Thermal correction to Energy 0.797438 Eh
Thermal correction to Enthalpy 0.798556 Eh
Thermal correction to Gibbs Free Energy 0.599028 Eh
Sum of electronic and zero-point Energies -3057.325284 Eh
Sum of electronic and thermal Energies -3057.249853 Eh
Sum of electronic and thermal Enthalpies -3057.248735 Eh
Sum of electronic and thermal Free Energies -3057.448263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5130 5.8758 1.4983 6.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.2190 -378.1263 -384.7161 -48.9110 58.5526 -0.5465

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