GENERAL INFO

Title: /CF3PYP A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5067
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C28H8Co2F18N3O5P
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -6514.99428794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 -0.7775 0.1848 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.0213 -369.2438 -364.4455 1.1885 6.7183 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -6514.99428794 Eh
Zero-point correction 0.341743 Eh
Thermal correction to Energy 0.396543 Eh
Thermal correction to Enthalpy 0.397487 Eh
Thermal correction to Gibbs Free Energy 0.240870 Eh
Sum of electronic and zero-point Energies -6514.652545 Eh
Sum of electronic and thermal Energies -6514.597745 Eh
Sum of electronic and thermal Enthalpies -6514.596801 Eh
Sum of electronic and thermal Free Energies -6514.753418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 -0.7774 0.1849 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.0212 -369.2437 -364.4453 1.1884 6.7183 -0.8335

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