GENERAL INFO

Title: 000187584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 F 5 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: -1991.53146536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 1.0861 3.6085 3.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0296 -129.2587 -140.6221 10.3781 -8.7218 4.6354

JOB |

Energies

Energy Value Units
SCF Done: -1991.53149009 Eh
Zero-point correction 0.149373 Eh
Thermal correction to Energy 0.168209 Eh
Thermal correction to Enthalpy 0.169153 Eh
Thermal correction to Gibbs Free Energy 0.099792 Eh
Sum of electronic and zero-point Energies -1991.382117 Eh
Sum of electronic and thermal Energies -1991.363281 Eh
Sum of electronic and thermal Enthalpies -1991.362337 Eh
Sum of electronic and thermal Free Energies -1991.431698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5413 2.7989 2.0846 3.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0340 -134.0286 -127.5938 8.1566 -8.0390 -1.8825

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