GENERAL INFO

Title: 000260399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClF3O
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: -1142.42317187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 -0.3045 -2.2067 2.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8477 -77.9188 -80.1852 -3.7767 -5.1603 -4.4868

JOB |

Energies

Energy Value Units
SCF Done: -1142.42316623 Eh
Zero-point correction 0.123915 Eh
Thermal correction to Energy 0.135957 Eh
Thermal correction to Enthalpy 0.136901 Eh
Thermal correction to Gibbs Free Energy 0.084090 Eh
Sum of electronic and zero-point Energies -1142.299251 Eh
Sum of electronic and thermal Energies -1142.287209 Eh
Sum of electronic and thermal Enthalpies -1142.286265 Eh
Sum of electronic and thermal Free Energies -1142.339077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2154 0.2943 -2.1624 2.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8184 -77.9458 -80.3745 -3.7757 5.9383 4.5728

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