GENERAL INFO

Title: /template-3/int2 11_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236972
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: -3058.03281232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 -5.8258 1.4360 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.0918 -375.8089 -376.8760 -39.1136 -39.5224 -42.2730

JOB |

Energies

Energy Value Units
SCF Done: -3058.03281232 Eh
Zero-point correction 0.720666 Eh
Thermal correction to Energy 0.796299 Eh
Thermal correction to Enthalpy 0.797417 Eh
Thermal correction to Gibbs Free Energy 0.599824 Eh
Sum of electronic and zero-point Energies -3057.312147 Eh
Sum of electronic and thermal Energies -3057.236513 Eh
Sum of electronic and thermal Enthalpies -3057.235395 Eh
Sum of electronic and thermal Free Energies -3057.432989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6274 -5.8258 1.4360 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.0921 -375.8089 -376.8761 -39.1138 -39.5224 -42.2730

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