GENERAL INFO

Title: 000057912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 6 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: -1556.44247407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1448 -1.2589 -0.8514 4.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0363 -117.4352 -113.3227 -4.5178 5.9642 0.9427

JOB |

Energies

Energy Value Units
SCF Done: -1556.44240618 Eh
Zero-point correction 0.159938 Eh
Thermal correction to Energy 0.177935 Eh
Thermal correction to Enthalpy 0.178879 Eh
Thermal correction to Gibbs Free Energy 0.111630 Eh
Sum of electronic and zero-point Energies -1556.282468 Eh
Sum of electronic and thermal Energies -1556.264471 Eh
Sum of electronic and thermal Enthalpies -1556.263527 Eh
Sum of electronic and thermal Free Energies -1556.330776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2049 1.1874 0.6286 4.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4778 -112.9548 -118.5873 3.9396 -5.5588 0.5130

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