GENERAL INFO

Title: 000067788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 2 F 6 N 2 O 1
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: -2278.68079930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 0.3913 -0.0022 0.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0404 -155.7206 -166.1695 -0.0110 -0.0087 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2278.68079930 Eh
Zero-point correction 0.208282 Eh
Thermal correction to Energy 0.232124 Eh
Thermal correction to Enthalpy 0.233068 Eh
Thermal correction to Gibbs Free Energy 0.150480 Eh
Sum of electronic and zero-point Energies -2278.472518 Eh
Sum of electronic and thermal Energies -2278.448675 Eh
Sum of electronic and thermal Enthalpies -2278.447731 Eh
Sum of electronic and thermal Free Energies -2278.530320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -0.3913 -0.0022 0.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0405 -155.7596 -166.1695 -0.0101 0.0087 -0.0039

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