GENERAL INFO

Title: 000185700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 3 F 2
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: -1808.34089088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9140 1.0936 0.0000 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1991 -79.2561 -81.5054 0.3435 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1808.34088975 Eh
Zero-point correction 0.053284 Eh
Thermal correction to Energy 0.063341 Eh
Thermal correction to Enthalpy 0.064285 Eh
Thermal correction to Gibbs Free Energy 0.016452 Eh
Sum of electronic and zero-point Energies -1808.287606 Eh
Sum of electronic and thermal Energies -1808.277549 Eh
Sum of electronic and thermal Enthalpies -1808.276604 Eh
Sum of electronic and thermal Free Energies -1808.324437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2057 -0.7600 0.0000 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8078 -79.8885 -81.5055 3.3518 -0.0001 -0.0001

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