GENERAL INFO

Title: 000293572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5ClF6O
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: -1555.24472034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5399 -0.0780 -1.1409 4.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6859 -116.7964 -119.7147 -6.0464 0.5622 -4.1681

JOB |

Energies

Energy Value Units
SCF Done: -1555.24469197 Eh
Zero-point correction 0.136878 Eh
Thermal correction to Energy 0.154462 Eh
Thermal correction to Enthalpy 0.155406 Eh
Thermal correction to Gibbs Free Energy 0.088455 Eh
Sum of electronic and zero-point Energies -1555.107814 Eh
Sum of electronic and thermal Energies -1555.090230 Eh
Sum of electronic and thermal Enthalpies -1555.089286 Eh
Sum of electronic and thermal Free Energies -1555.156237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3838 0.9380 -1.3495 4.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0435 -121.6516 -115.2913 -5.5710 -3.7489 0.9270

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