GENERAL INFO

Title: 000294180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClF6O2
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: -1670.86375415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1961 2.4958 -1.3654 5.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1021 -129.2787 -124.7017 -1.5896 3.5020 -1.4291

JOB |

Energies

Energy Value Units
SCF Done: -1670.86376710 Eh
Zero-point correction 0.191787 Eh
Thermal correction to Energy 0.211796 Eh
Thermal correction to Enthalpy 0.212740 Eh
Thermal correction to Gibbs Free Energy 0.141684 Eh
Sum of electronic and zero-point Energies -1670.671980 Eh
Sum of electronic and thermal Energies -1670.651971 Eh
Sum of electronic and thermal Enthalpies -1670.651027 Eh
Sum of electronic and thermal Free Energies -1670.722084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2910 -2.4884 -0.9545 5.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2174 -128.8287 -125.0589 -1.8506 -3.3064 1.8727

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