GENERAL INFO

Title: ts5-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337909
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: -800.579888189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 1.5192 2.5556 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8221 -51.1710 -44.1327 -4.8710 12.0764 -12.8841

JOB |

Energies

Energy Value Units
SCF Done: -800.579888189 Eh
Zero-point correction 0.161121 Eh
Thermal correction to Energy 0.177163 Eh
Thermal correction to Enthalpy 0.178107 Eh
Thermal correction to Gibbs Free Energy 0.114768 Eh
Sum of electronic and zero-point Energies -800.418767 Eh
Sum of electronic and thermal Energies -800.402725 Eh
Sum of electronic and thermal Enthalpies -800.401781 Eh
Sum of electronic and thermal Free Energies -800.465121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7507 1.5192 2.5556 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8221 -51.1710 -44.1326 -4.8710 12.0764 -12.8841

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