GENERAL INFO

Title: 000294271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2F4O2
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: -1818.93271651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4499 2.3029 -2.0212 6.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5895 -115.2643 -117.3683 2.1932 -2.5000 1.6734

JOB |

Energies

Energy Value Units
SCF Done: -1818.93269318 Eh
Zero-point correction 0.200881 Eh
Thermal correction to Energy 0.220179 Eh
Thermal correction to Enthalpy 0.221123 Eh
Thermal correction to Gibbs Free Energy 0.152950 Eh
Sum of electronic and zero-point Energies -1818.731812 Eh
Sum of electronic and thermal Energies -1818.712514 Eh
Sum of electronic and thermal Enthalpies -1818.711570 Eh
Sum of electronic and thermal Free Energies -1818.779743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2620 -1.1737 -3.1648 6.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7993 -114.3559 -118.8149 0.5452 3.3726 0.5187

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