GENERAL INFO

Title: 000294181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClF6O2
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: -1710.11384592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8388 -3.1386 -0.9238 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4257 -134.4706 -131.5753 -3.2681 -3.0684 0.7087

JOB |

Energies

Energy Value Units
SCF Done: -1710.11375892 Eh
Zero-point correction 0.219693 Eh
Thermal correction to Energy 0.241117 Eh
Thermal correction to Enthalpy 0.242061 Eh
Thermal correction to Gibbs Free Energy 0.168029 Eh
Sum of electronic and zero-point Energies -1709.894066 Eh
Sum of electronic and thermal Energies -1709.872642 Eh
Sum of electronic and thermal Enthalpies -1709.871698 Eh
Sum of electronic and thermal Free Energies -1709.945730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8907 2.8817 -1.3761 5.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6422 -134.4573 -131.5332 -2.7476 3.8992 0.0313

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