GENERAL INFO

Title: 000036961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 F 6 O 2
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: -1711.28700159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9334 -3.1597 -0.9111 3.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8861 -124.2618 -134.7047 5.1360 -1.5392 2.3926

JOB |

Energies

Energy Value Units
SCF Done: -1711.28688085 Eh
Zero-point correction 0.241443 Eh
Thermal correction to Energy 0.263826 Eh
Thermal correction to Enthalpy 0.264770 Eh
Thermal correction to Gibbs Free Energy 0.189134 Eh
Sum of electronic and zero-point Energies -1711.045438 Eh
Sum of electronic and thermal Energies -1711.023055 Eh
Sum of electronic and thermal Enthalpies -1711.022111 Eh
Sum of electronic and thermal Free Energies -1711.097747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1287 3.1637 -0.1301 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8349 -124.1269 -135.1830 6.8244 2.5864 0.2162

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