GENERAL INFO

Title: 000238401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7F5O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.433984914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0266 1.5328 0.9825 3.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5463 -72.7144 -71.5869 0.9148 1.9526 -2.6854

JOB |

Energies

Energy Value Units
SCF Done: -806.433981126 Eh
Zero-point correction 0.125165 Eh
Thermal correction to Energy 0.138267 Eh
Thermal correction to Enthalpy 0.139211 Eh
Thermal correction to Gibbs Free Energy 0.083878 Eh
Sum of electronic and zero-point Energies -806.308817 Eh
Sum of electronic and thermal Energies -806.295714 Eh
Sum of electronic and thermal Enthalpies -806.294770 Eh
Sum of electronic and thermal Free Energies -806.350103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0472 -1.5709 0.8491 3.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3740 -73.1860 -71.3055 0.8595 -1.8135 2.6576

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