GENERAL INFO

Title: 000293552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClF6O
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: -1364.98023942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3009 -0.6155 -2.7661 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1145 -88.2083 -86.4131 1.5589 -8.6460 3.4341

JOB |

Energies

Energy Value Units
SCF Done: -1364.98018735 Eh
Zero-point correction 0.107545 Eh
Thermal correction to Energy 0.122341 Eh
Thermal correction to Enthalpy 0.123285 Eh
Thermal correction to Gibbs Free Energy 0.064874 Eh
Sum of electronic and zero-point Energies -1364.872642 Eh
Sum of electronic and thermal Energies -1364.857846 Eh
Sum of electronic and thermal Enthalpies -1364.856902 Eh
Sum of electronic and thermal Free Energies -1364.915314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4178 0.4914 -2.7336 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1806 -90.6986 -84.2630 4.8912 -7.6165 1.8761

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