GENERAL INFO

Title: 000243732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.52351410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9968 2.1788 -1.1656 2.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5991 -84.2369 -93.9807 -3.0857 6.3042 1.6066

JOB |

Energies

Energy Value Units
SCF Done: -1417.52353206 Eh
Zero-point correction 0.148207 Eh
Thermal correction to Energy 0.161015 Eh
Thermal correction to Enthalpy 0.161959 Eh
Thermal correction to Gibbs Free Energy 0.106477 Eh
Sum of electronic and zero-point Energies -1417.375325 Eh
Sum of electronic and thermal Energies -1417.362517 Eh
Sum of electronic and thermal Enthalpies -1417.361573 Eh
Sum of electronic and thermal Free Energies -1417.417055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0295 -0.4362 2.4190 2.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4107 -87.6775 -89.0326 -2.4323 -7.4667 -3.1550

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