GENERAL INFO

Title: 000246590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl4O2
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: -2375.52570469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 -0.9921 0.7020 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8784 -114.7533 -122.8415 -7.3594 -7.7414 10.1072

JOB |

Energies

Energy Value Units
SCF Done: -2375.52570518 Eh
Zero-point correction 0.156018 Eh
Thermal correction to Energy 0.172983 Eh
Thermal correction to Enthalpy 0.173927 Eh
Thermal correction to Gibbs Free Energy 0.107449 Eh
Sum of electronic and zero-point Energies -2375.369687 Eh
Sum of electronic and thermal Energies -2375.352722 Eh
Sum of electronic and thermal Enthalpies -2375.351778 Eh
Sum of electronic and thermal Free Energies -2375.418256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 1.0747 0.7682 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0433 -116.1039 -119.1680 -5.6461 9.1430 -10.1055

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