GENERAL INFO

Title: 000250275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2Cl2F3N3O
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: -1687.93911523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8062 -2.2366 0.9973 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9566 -104.4227 -99.2191 -3.5943 0.8862 -1.6555

JOB |

Energies

Energy Value Units
SCF Done: -1687.93908159 Eh
Zero-point correction 0.084231 Eh
Thermal correction to Energy 0.097933 Eh
Thermal correction to Enthalpy 0.098877 Eh
Thermal correction to Gibbs Free Energy 0.040602 Eh
Sum of electronic and zero-point Energies -1687.854851 Eh
Sum of electronic and thermal Energies -1687.841149 Eh
Sum of electronic and thermal Enthalpies -1687.840205 Eh
Sum of electronic and thermal Free Energies -1687.898479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8219 1.5379 -1.8910 3.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9878 -104.6434 -99.2635 2.9741 -2.5216 1.0886

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