GENERAL INFO

Title: 000091241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1303.33594603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 -1.3231 -3.3143 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8867 -79.0400 -71.2958 3.4077 -7.7233 0.2142

JOB |

Energies

Energy Value Units
SCF Done: -1303.33591254 Eh
Zero-point correction 0.130453 Eh
Thermal correction to Energy 0.141906 Eh
Thermal correction to Enthalpy 0.142850 Eh
Thermal correction to Gibbs Free Energy 0.090165 Eh
Sum of electronic and zero-point Energies -1303.205459 Eh
Sum of electronic and thermal Energies -1303.194006 Eh
Sum of electronic and thermal Enthalpies -1303.193062 Eh
Sum of electronic and thermal Free Energies -1303.245747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 1.0210 3.3734 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8308 -79.4306 -70.0453 -3.9812 5.4868 -0.2716

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