GENERAL INFO

Title: 000238412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2FO
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: -1402.26564891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0270 1.3043 -0.0699 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3920 -81.7411 -85.1926 1.1727 -0.2233 -1.4313

JOB |

Energies

Energy Value Units
SCF Done: -1402.26563438 Eh
Zero-point correction 0.108184 Eh
Thermal correction to Energy 0.119138 Eh
Thermal correction to Enthalpy 0.120082 Eh
Thermal correction to Gibbs Free Energy 0.069767 Eh
Sum of electronic and zero-point Energies -1402.157450 Eh
Sum of electronic and thermal Energies -1402.146496 Eh
Sum of electronic and thermal Enthalpies -1402.145552 Eh
Sum of electronic and thermal Free Energies -1402.195867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0110 -1.3337 0.2335 4.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6707 -81.5065 -85.6614 0.6645 0.0597 0.2290

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