GENERAL INFO

Title: sm5-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8F6NO2
Calculation type: Geometry optimization Minimum
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: -999.076482451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9484 -6.7409 0.0154 10.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4327 -61.3272 -71.2618 -24.5723 0.8524 5.6921

JOB |

Energies

Energy Value Units
SCF Done: -999.076482451 Eh
Zero-point correction 0.149526 Eh
Thermal correction to Energy 0.164853 Eh
Thermal correction to Enthalpy 0.165797 Eh
Thermal correction to Gibbs Free Energy 0.104539 Eh
Sum of electronic and zero-point Energies -998.926957 Eh
Sum of electronic and thermal Energies -998.911630 Eh
Sum of electronic and thermal Enthalpies -998.910686 Eh
Sum of electronic and thermal Free Energies -998.971944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9484 -6.7409 0.0154 10.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4327 -61.3272 -71.2618 -24.5723 0.8524 5.6921

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