GENERAL INFO

Title: 000185234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1340.19331238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6575 2.4639 -0.7329 3.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4388 -74.8730 -81.8014 -0.4639 1.8905 -2.6858

JOB |

Energies

Energy Value Units
SCF Done: -1340.19329425 Eh
Zero-point correction 0.114684 Eh
Thermal correction to Energy 0.125203 Eh
Thermal correction to Enthalpy 0.126147 Eh
Thermal correction to Gibbs Free Energy 0.076142 Eh
Sum of electronic and zero-point Energies -1340.078610 Eh
Sum of electronic and thermal Energies -1340.068091 Eh
Sum of electronic and thermal Enthalpies -1340.067147 Eh
Sum of electronic and thermal Free Energies -1340.117152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7245 -2.2306 1.1870 3.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2282 -75.7393 -80.7241 1.6890 -2.6544 -3.6848

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