GENERAL INFO

Title: ts4-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10F4NO2
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: -800.583859387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5536 -0.5578 -2.1958 6.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6474 -57.9723 -60.8313 -5.1171 -1.4669 -1.0579

JOB |

Energies

Energy Value Units
SCF Done: -800.583859387 Eh
Zero-point correction 0.160424 Eh
Thermal correction to Energy 0.176809 Eh
Thermal correction to Enthalpy 0.177753 Eh
Thermal correction to Gibbs Free Energy 0.113307 Eh
Sum of electronic and zero-point Energies -800.423435 Eh
Sum of electronic and thermal Energies -800.407051 Eh
Sum of electronic and thermal Enthalpies -800.406107 Eh
Sum of electronic and thermal Free Energies -800.470553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5536 -0.5578 -2.1958 6.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6474 -57.9723 -60.8313 -5.1171 -1.4669 -1.0579

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