GENERAL INFO

Title: 000293568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF6O2
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: -1631.61304625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6999 -0.1263 0.4568 6.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3278 -122.2661 -126.3454 8.2124 -2.9956 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -1631.61303062 Eh
Zero-point correction 0.163877 Eh
Thermal correction to Energy 0.182580 Eh
Thermal correction to Enthalpy 0.183524 Eh
Thermal correction to Gibbs Free Energy 0.113930 Eh
Sum of electronic and zero-point Energies -1631.449154 Eh
Sum of electronic and thermal Energies -1631.430451 Eh
Sum of electronic and thermal Enthalpies -1631.429506 Eh
Sum of electronic and thermal Free Energies -1631.499101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6353 -0.7100 -0.7608 6.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2857 -120.9717 -125.8842 -10.0801 -1.7571 -0.1927

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