GENERAL INFO

Title: 000095341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1418.68930936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9143 2.3938 0.4470 4.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8748 -86.3653 -95.3303 -1.0216 -2.4124 -1.1594

JOB |

Energies

Energy Value Units
SCF Done: -1418.68925428 Eh
Zero-point correction 0.169736 Eh
Thermal correction to Energy 0.183559 Eh
Thermal correction to Enthalpy 0.184503 Eh
Thermal correction to Gibbs Free Energy 0.127521 Eh
Sum of electronic and zero-point Energies -1418.519519 Eh
Sum of electronic and thermal Energies -1418.505695 Eh
Sum of electronic and thermal Enthalpies -1418.504751 Eh
Sum of electronic and thermal Free Energies -1418.561733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8920 -2.0054 -1.4443 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1279 -85.8491 -94.6314 1.1867 4.1873 1.7613

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