GENERAL INFO

Title: /template-3/int1 18_FFIAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236991
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C44H28F2N6O2Pd
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: -2495.26809071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 1.3830 -2.9631 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9217 -323.2655 -313.6007 -17.4494 -0.7146 4.9791

JOB |

Energies

Energy Value Units
SCF Done: -2495.26809071 Eh
Zero-point correction 0.623837 Eh
Thermal correction to Energy 0.685741 Eh
Thermal correction to Enthalpy 0.686859 Eh
Thermal correction to Gibbs Free Energy 0.519639 Eh
Sum of electronic and zero-point Energies -2494.644254 Eh
Sum of electronic and thermal Energies -2494.582350 Eh
Sum of electronic and thermal Enthalpies -2494.581232 Eh
Sum of electronic and thermal Free Energies -2494.748451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3158 1.3830 -2.9631 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9217 -323.2657 -313.6008 -17.4494 -0.7146 4.9791

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