GENERAL INFO

Title: 000233914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl2O2
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: -1342.57842780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6544 -2.0224 0.0041 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5548 -85.3913 -78.5393 2.9541 -0.0182 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -1342.57841427 Eh
Zero-point correction 0.157526 Eh
Thermal correction to Energy 0.169941 Eh
Thermal correction to Enthalpy 0.170885 Eh
Thermal correction to Gibbs Free Energy 0.116540 Eh
Sum of electronic and zero-point Energies -1342.420889 Eh
Sum of electronic and thermal Energies -1342.408474 Eh
Sum of electronic and thermal Enthalpies -1342.407529 Eh
Sum of electronic and thermal Free Energies -1342.461874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5778 2.1548 0.0060 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5609 -86.0633 -78.5392 -1.9418 0.0064 0.0061

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