GENERAL INFO

Title: /CF3PYP A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5063
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: -6480.22453184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4862 -0.9942 -1.4516 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0778 -371.5361 -366.5880 0.9613 -15.5965 1.0228

JOB |

Energies

Energy Value Units
Zero-point correction 0.389416 Eh
Thermal correction to Energy 0.444132 Eh
Thermal correction to Enthalpy 0.445076 Eh
Thermal correction to Gibbs Free Energy 0.288562 Eh
Sum of electronic and zero-point Energies -6479.835116 Eh
Sum of electronic and thermal Energies -6479.780400 Eh
Sum of electronic and thermal Enthalpies -6479.779455 Eh
Sum of electronic and thermal Free Energies -6479.935969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4862 -0.9942 -1.4516 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.0778 -371.5361 -366.5880 0.9613 -15.5965 1.0228

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