GENERAL INFO

Title: 000297379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O2
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: -1418.68255426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 -2.2520 0.0799 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2777 -84.6777 -92.4167 13.8103 -10.9238 3.2955

JOB |

Energies

Energy Value Units
SCF Done: -1418.68257031 Eh
Zero-point correction 0.170104 Eh
Thermal correction to Energy 0.184151 Eh
Thermal correction to Enthalpy 0.185096 Eh
Thermal correction to Gibbs Free Energy 0.127673 Eh
Sum of electronic and zero-point Energies -1418.512466 Eh
Sum of electronic and thermal Energies -1418.498419 Eh
Sum of electronic and thermal Enthalpies -1418.497475 Eh
Sum of electronic and thermal Free Energies -1418.554897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 2.2617 -0.2439 2.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0501 -76.5480 -91.1786 10.8928 9.7443 -1.4055

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