GENERAL INFO

Title: /CF3PYP A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5065
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C29H12Co2F18N3O4P
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: -6480.23237845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 -1.6625 -1.6875 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5766 -372.7935 -360.6070 5.7961 17.5997 2.8054

JOB |

Energies

Energy Value Units
SCF Done: -6480.23237845 Eh
Zero-point correction 0.387331 Eh
Thermal correction to Energy 0.442711 Eh
Thermal correction to Enthalpy 0.443655 Eh
Thermal correction to Gibbs Free Energy 0.287173 Eh
Sum of electronic and zero-point Energies -6479.845047 Eh
Sum of electronic and thermal Energies -6479.789667 Eh
Sum of electronic and thermal Enthalpies -6479.788723 Eh
Sum of electronic and thermal Free Energies -6479.945206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 -1.6625 -1.6875 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.5763 -372.7931 -360.6067 5.7961 17.5997 2.8054

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