GENERAL INFO

Title: 000283137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O4
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: -1607.02317422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6510 -0.6980 -1.7349 7.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0595 -95.8462 -111.3538 6.9542 4.8104 -1.0831

JOB |

Energies

Energy Value Units
SCF Done: -1607.02317858 Eh
Zero-point correction 0.180951 Eh
Thermal correction to Energy 0.198595 Eh
Thermal correction to Enthalpy 0.199539 Eh
Thermal correction to Gibbs Free Energy 0.133852 Eh
Sum of electronic and zero-point Energies -1606.842228 Eh
Sum of electronic and thermal Energies -1606.824583 Eh
Sum of electronic and thermal Enthalpies -1606.823639 Eh
Sum of electronic and thermal Free Energies -1606.889327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 7.7819 -1.0673 7.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1820 -107.2582 -110.3558 -3.9606 -1.3345 4.9076

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