GENERAL INFO

Title: 000244752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClF6
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: -1404.03083395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 -4.8971 0.2305 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8549 -88.8163 -101.9874 0.7210 -1.7363 -2.6491

JOB |

Energies

Energy Value Units
SCF Done: -1404.03086723 Eh
Zero-point correction 0.123828 Eh
Thermal correction to Energy 0.138531 Eh
Thermal correction to Enthalpy 0.139476 Eh
Thermal correction to Gibbs Free Energy 0.078525 Eh
Sum of electronic and zero-point Energies -1403.907040 Eh
Sum of electronic and thermal Energies -1403.892336 Eh
Sum of electronic and thermal Enthalpies -1403.891392 Eh
Sum of electronic and thermal Free Energies -1403.952342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 4.8699 0.5658 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7463 -87.2748 -102.9221 -2.0718 1.7384 -0.7663

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