GENERAL INFO

Title: ts5-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337911
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: -701.381758250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0654 1.3846 2.5988 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8571 -52.7167 -46.8698 -7.8736 -11.0292 0.2954

JOB |

Energies

Energy Value Units
SCF Done: -701.381758250 Eh
Zero-point correction 0.167428 Eh
Thermal correction to Energy 0.183303 Eh
Thermal correction to Enthalpy 0.184247 Eh
Thermal correction to Gibbs Free Energy 0.121263 Eh
Sum of electronic and zero-point Energies -701.214330 Eh
Sum of electronic and thermal Energies -701.198456 Eh
Sum of electronic and thermal Enthalpies -701.197511 Eh
Sum of electronic and thermal Free Energies -701.260495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0654 1.3846 2.5988 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8571 -52.7167 -46.8698 -7.8736 -11.0292 0.2954

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