GENERAL INFO

Title: 000215057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2F4O2
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: -1893.83174167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6512 0.5988 1.9416 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9111 -126.5854 -118.3378 -1.3144 -5.2229 -4.3430

JOB |

Energies

Energy Value Units
SCF Done: -1893.83163736 Eh
Zero-point correction 0.192405 Eh
Thermal correction to Energy 0.211613 Eh
Thermal correction to Enthalpy 0.212557 Eh
Thermal correction to Gibbs Free Energy 0.142664 Eh
Sum of electronic and zero-point Energies -1893.639232 Eh
Sum of electronic and thermal Energies -1893.620024 Eh
Sum of electronic and thermal Enthalpies -1893.619080 Eh
Sum of electronic and thermal Free Energies -1893.688974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 1.8343 0.0031 2.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7691 -122.0831 -123.7917 7.0920 -0.9038 -6.3415

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