GENERAL INFO

Title: 000008444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 O 2
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: -1379.43773421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 2.9700 0.7078 3.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5731 -76.2265 -88.1450 6.0339 6.0093 -0.5093

JOB |

Energies

Energy Value Units
SCF Done: -1379.43774198 Eh
Zero-point correction 0.143242 Eh
Thermal correction to Energy 0.155239 Eh
Thermal correction to Enthalpy 0.156183 Eh
Thermal correction to Gibbs Free Energy 0.103422 Eh
Sum of electronic and zero-point Energies -1379.294500 Eh
Sum of electronic and thermal Energies -1379.282503 Eh
Sum of electronic and thermal Enthalpies -1379.281559 Eh
Sum of electronic and thermal Free Energies -1379.334320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 -2.7549 -1.3203 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8430 -75.4445 -87.2238 -5.5942 -7.1435 2.4197

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