GENERAL INFO

Title: ts2-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO2
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: -701.390771968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1917 -1.0667 -3.8303 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4239 -55.5123 -44.7587 -3.1719 10.8398 -0.5816

JOB |

Energies

Energy Value Units
SCF Done: -701.390771968 Eh
Zero-point correction 0.167870 Eh
Thermal correction to Energy 0.183484 Eh
Thermal correction to Enthalpy 0.184429 Eh
Thermal correction to Gibbs Free Energy 0.122976 Eh
Sum of electronic and zero-point Energies -701.222902 Eh
Sum of electronic and thermal Energies -701.207288 Eh
Sum of electronic and thermal Enthalpies -701.206343 Eh
Sum of electronic and thermal Free Energies -701.267796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1917 -1.0667 -3.8303 6.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4239 -55.5123 -44.7587 -3.1719 10.8398 -0.5816

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