GENERAL INFO

Title: 000279792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O
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: -1304.26658814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4686 0.7230 2.7501 4.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9074 -78.1100 -77.4246 1.3616 2.5681 -3.1816

JOB |

Energies

Energy Value Units
SCF Done: -1304.26653749 Eh
Zero-point correction 0.138974 Eh
Thermal correction to Energy 0.149322 Eh
Thermal correction to Enthalpy 0.150266 Eh
Thermal correction to Gibbs Free Energy 0.101941 Eh
Sum of electronic and zero-point Energies -1304.127564 Eh
Sum of electronic and thermal Energies -1304.117215 Eh
Sum of electronic and thermal Enthalpies -1304.116271 Eh
Sum of electronic and thermal Free Energies -1304.164596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 0.2880 -3.2274 4.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4155 -76.2704 -80.2272 -1.2412 1.2148 3.6120

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