GENERAL INFO

Title: 000238444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl4FO
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: -2552.94700987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2813 0.1864 -0.9883 1.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2446 -150.2363 -133.8745 -1.5372 -0.8566 -0.2317

JOB |

Energies

Energy Value Units
SCF Done: -2552.94701021 Eh
Zero-point correction 0.190068 Eh
Thermal correction to Energy 0.208921 Eh
Thermal correction to Enthalpy 0.209865 Eh
Thermal correction to Gibbs Free Energy 0.140915 Eh
Sum of electronic and zero-point Energies -2552.756943 Eh
Sum of electronic and thermal Energies -2552.738089 Eh
Sum of electronic and thermal Enthalpies -2552.737145 Eh
Sum of electronic and thermal Free Energies -2552.806095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1876 0.4240 1.0313 1.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0298 -149.6822 -134.5761 0.7495 -2.5751 2.7359

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