GENERAL INFO

Title: /HFIPP TSA3A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5043
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C17H9Co2F18O7P
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: -6082.92575633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5987 -2.4943 0.3567 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8969 -273.5138 -274.9243 -7.1892 -8.9461 2.4372

JOB |

Energies

Energy Value Units
SCF Done: -6082.92575633 Eh
Zero-point correction 0.284407 Eh
Thermal correction to Energy 0.329333 Eh
Thermal correction to Enthalpy 0.330277 Eh
Thermal correction to Gibbs Free Energy 0.204110 Eh
Sum of electronic and zero-point Energies -6082.641349 Eh
Sum of electronic and thermal Energies -6082.596423 Eh
Sum of electronic and thermal Enthalpies -6082.595479 Eh
Sum of electronic and thermal Free Energies -6082.721646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5987 -2.4942 0.3567 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8968 -273.5136 -274.9241 -7.1891 -8.9459 2.4372

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