GENERAL INFO

Title: 000244559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F6O
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: -1019.79157295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7460 3.1133 1.9020 4.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1831 -82.5130 -92.2174 6.4671 -9.3267 -1.2725

JOB |

Energies

Energy Value Units
SCF Done: -1019.79154980 Eh
Zero-point correction 0.136730 Eh
Thermal correction to Energy 0.151403 Eh
Thermal correction to Enthalpy 0.152347 Eh
Thermal correction to Gibbs Free Energy 0.092197 Eh
Sum of electronic and zero-point Energies -1019.654820 Eh
Sum of electronic and thermal Energies -1019.640147 Eh
Sum of electronic and thermal Enthalpies -1019.639203 Eh
Sum of electronic and thermal Free Energies -1019.699352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7837 2.8525 2.2279 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2175 -81.6948 -91.9313 6.8124 -8.5268 -0.6508

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