GENERAL INFO

Title: ts5-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8F6NO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -999.024949749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0194 1.3422 -1.4042 6.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2397 -66.9393 -68.8875 -6.6834 -5.0097 -2.8575

JOB |

Energies

Energy Value Units
SCF Done: -999.024949749 Eh
Zero-point correction 0.144360 Eh
Thermal correction to Energy 0.161890 Eh
Thermal correction to Enthalpy 0.162834 Eh
Thermal correction to Gibbs Free Energy 0.095013 Eh
Sum of electronic and zero-point Energies -998.880589 Eh
Sum of electronic and thermal Energies -998.863059 Eh
Sum of electronic and thermal Enthalpies -998.862115 Eh
Sum of electronic and thermal Free Energies -998.929937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0194 1.3422 -1.4042 6.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2397 -66.9393 -68.8875 -6.6834 -5.0097 -2.8575

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