GENERAL INFO

Title: 000261530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169117
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: -1417.52379289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9862 0.0008 2.0377 3.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0453 -90.0820 -90.6079 0.0020 6.1572 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1417.52379449 Eh
Zero-point correction 0.147656 Eh
Thermal correction to Energy 0.159116 Eh
Thermal correction to Enthalpy 0.160061 Eh
Thermal correction to Gibbs Free Energy 0.108510 Eh
Sum of electronic and zero-point Energies -1417.376138 Eh
Sum of electronic and thermal Energies -1417.364678 Eh
Sum of electronic and thermal Enthalpies -1417.363734 Eh
Sum of electronic and thermal Free Energies -1417.415284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9451 0.0007 2.0965 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7068 -90.0820 -90.6200 0.0008 5.7473 0.0002

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