GENERAL INFO

Title: /CF3PYP CF3PYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5062
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C21H6F18N3P
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3105.61681188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 0.0445 -4.7370 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4594 -274.8413 -241.0741 -0.0135 0.0071 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -3105.61681188 Eh
Zero-point correction 0.266940 Eh
Thermal correction to Energy 0.302563 Eh
Thermal correction to Enthalpy 0.303507 Eh
Thermal correction to Gibbs Free Energy 0.190838 Eh
Sum of electronic and zero-point Energies -3105.349872 Eh
Sum of electronic and thermal Energies -3105.314249 Eh
Sum of electronic and thermal Enthalpies -3105.313305 Eh
Sum of electronic and thermal Free Energies -3105.425974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.0445 -4.7370 4.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4592 -274.8412 -241.0741 -0.0135 0.0071 0.0118

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