GENERAL INFO

Title: 000089028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 3
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: -1067.29071152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1784 1.0409 1.3364 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4540 -75.7783 -77.7906 -1.7604 0.7818 -6.7334

JOB |

Energies

Energy Value Units
SCF Done: -1067.29070481 Eh
Zero-point correction 0.120942 Eh
Thermal correction to Energy 0.131751 Eh
Thermal correction to Enthalpy 0.132695 Eh
Thermal correction to Gibbs Free Energy 0.082700 Eh
Sum of electronic and zero-point Energies -1067.169763 Eh
Sum of electronic and thermal Energies -1067.158954 Eh
Sum of electronic and thermal Enthalpies -1067.158009 Eh
Sum of electronic and thermal Free Energies -1067.208005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 4.2952 1.3239 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2928 -69.3397 -76.5098 1.8699 -6.1273 -1.6972

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