GENERAL INFO

Title: 000278853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2Cl3F3O2
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: -1982.88649235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 1.2874 -0.0021 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6051 -90.9409 -85.8546 -5.0223 0.0000 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -1982.88649539 Eh
Zero-point correction 0.062322 Eh
Thermal correction to Energy 0.074428 Eh
Thermal correction to Enthalpy 0.075372 Eh
Thermal correction to Gibbs Free Energy 0.021253 Eh
Sum of electronic and zero-point Energies -1982.824173 Eh
Sum of electronic and thermal Energies -1982.812067 Eh
Sum of electronic and thermal Enthalpies -1982.811123 Eh
Sum of electronic and thermal Free Energies -1982.865243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 1.2858 0.0035 1.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1571 -90.9345 -85.8546 5.8467 0.0080 0.0096

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