GENERAL INFO

Title: 000059081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1519.83628279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2456 -2.9350 -0.0492 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4252 -109.4206 -105.0037 10.6995 -7.9879 2.4759

JOB |

Energies

Energy Value Units
SCF Done: -1519.83624186 Eh
Zero-point correction 0.191792 Eh
Thermal correction to Energy 0.210447 Eh
Thermal correction to Enthalpy 0.211391 Eh
Thermal correction to Gibbs Free Energy 0.142268 Eh
Sum of electronic and zero-point Energies -1519.644450 Eh
Sum of electronic and thermal Energies -1519.625795 Eh
Sum of electronic and thermal Enthalpies -1519.624850 Eh
Sum of electronic and thermal Free Energies -1519.693974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 2.7343 0.8311 3.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4244 -108.8180 -104.1768 -11.0278 5.6438 1.4102

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