GENERAL INFO

Title: 000036957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 F 4 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: -1933.09629543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1692 0.2071 -0.7574 7.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1378 -128.7947 -129.1312 -0.5946 -0.8784 0.1387

JOB |

Energies

Energy Value Units
SCF Done: -1933.09612906 Eh
Zero-point correction 0.221206 Eh
Thermal correction to Energy 0.241197 Eh
Thermal correction to Enthalpy 0.242141 Eh
Thermal correction to Gibbs Free Energy 0.171923 Eh
Sum of electronic and zero-point Energies -1932.874923 Eh
Sum of electronic and thermal Energies -1932.854932 Eh
Sum of electronic and thermal Enthalpies -1932.853988 Eh
Sum of electronic and thermal Free Energies -1932.924206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1405 -0.0972 -1.0050 7.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3334 -128.7608 -129.1566 -0.2285 1.0563 0.0505

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