GENERAL INFO

Title: 000235302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O2
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: -1379.44139522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 1.0898 -1.2246 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6367 -83.9415 -87.4773 -4.2762 7.1482 -0.9841

JOB |

Energies

Energy Value Units
SCF Done: -1379.44141116 Eh
Zero-point correction 0.143085 Eh
Thermal correction to Energy 0.155121 Eh
Thermal correction to Enthalpy 0.156065 Eh
Thermal correction to Gibbs Free Energy 0.103218 Eh
Sum of electronic and zero-point Energies -1379.298326 Eh
Sum of electronic and thermal Energies -1379.286290 Eh
Sum of electronic and thermal Enthalpies -1379.285346 Eh
Sum of electronic and thermal Free Energies -1379.338193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1151 0.9470 -1.3518 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1666 -84.4748 -86.6330 -4.2547 7.7785 -1.1054

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