GENERAL INFO

Title: /CF3PYP TSA3A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5064
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C29H12Co2F18N3O4P
Calculation type: Geometry optimization TS
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: -6480.21050897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1438 -0.6402 1.4561 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6193 -371.1141 -372.1749 5.4882 0.7768 -0.4889

JOB |

Energies

Energy Value Units
SCF Done: -6480.21050897 Eh
Zero-point correction 0.387742 Eh
Thermal correction to Energy 0.442236 Eh
Thermal correction to Enthalpy 0.443180 Eh
Thermal correction to Gibbs Free Energy 0.285548 Eh
Sum of electronic and zero-point Energies -6479.822767 Eh
Sum of electronic and thermal Energies -6479.768273 Eh
Sum of electronic and thermal Enthalpies -6479.767329 Eh
Sum of electronic and thermal Free Energies -6479.924961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1438 -0.6402 1.4561 2.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.6196 -371.1143 -372.1749 5.4881 0.7768 -0.4890

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