GENERAL INFO

Title: /template-3/int2 14_FFOAIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236969
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: -3058.03012627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2904 -8.3558 -2.8964 10.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.2076 -368.6243 -379.8593 7.6044 -39.3883 16.6540

JOB |

Energies

Energy Value Units
SCF Done: -3058.03012627 Eh
Zero-point correction 0.720452 Eh
Thermal correction to Energy 0.796045 Eh
Thermal correction to Enthalpy 0.797163 Eh
Thermal correction to Gibbs Free Energy 0.599497 Eh
Sum of electronic and zero-point Energies -3057.309674 Eh
Sum of electronic and thermal Energies -3057.234081 Eh
Sum of electronic and thermal Enthalpies -3057.232963 Eh
Sum of electronic and thermal Free Energies -3057.430630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2904 -8.3558 -2.8963 10.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-475.2077 -368.6244 -379.8594 7.6044 -39.3883 16.6540

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