GENERAL INFO

Title: ts5-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H11F3NO2
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: -739.446953534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6820 1.4952 2.6671 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7070 -57.9923 -53.0535 -6.2140 -12.2852 0.6645

JOB |

Energies

Energy Value Units
SCF Done: -739.446953534 Eh
Zero-point correction 0.172501 Eh
Thermal correction to Energy 0.189061 Eh
Thermal correction to Enthalpy 0.190006 Eh
Thermal correction to Gibbs Free Energy 0.125151 Eh
Sum of electronic and zero-point Energies -739.274452 Eh
Sum of electronic and thermal Energies -739.257892 Eh
Sum of electronic and thermal Enthalpies -739.256948 Eh
Sum of electronic and thermal Free Energies -739.321802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6820 1.4952 2.6670 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7070 -57.9923 -53.0535 -6.2140 -12.2852 0.6645

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