GENERAL INFO

Title: 000228659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142207
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: -1417.48760059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4481 2.3265 0.5502 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0864 -87.1851 -92.6860 6.5665 3.1858 2.9630

JOB |

Energies

Energy Value Units
SCF Done: -1417.48756039 Eh
Zero-point correction 0.149973 Eh
Thermal correction to Energy 0.161798 Eh
Thermal correction to Enthalpy 0.162742 Eh
Thermal correction to Gibbs Free Energy 0.109698 Eh
Sum of electronic and zero-point Energies -1417.337587 Eh
Sum of electronic and thermal Energies -1417.325763 Eh
Sum of electronic and thermal Enthalpies -1417.324818 Eh
Sum of electronic and thermal Free Energies -1417.377862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2305 -2.4876 0.7389 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3029 -85.5071 -92.2025 7.5545 -3.6550 -3.7616

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