GENERAL INFO

Title: 000119048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.66138253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 3.8932 -1.7511 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7518 -88.0648 -92.8628 7.7010 -5.3249 2.1279

JOB |

Energies

Energy Value Units
SCF Done: -1492.66140659 Eh
Zero-point correction 0.152760 Eh
Thermal correction to Energy 0.166499 Eh
Thermal correction to Enthalpy 0.167443 Eh
Thermal correction to Gibbs Free Energy 0.109421 Eh
Sum of electronic and zero-point Energies -1492.508647 Eh
Sum of electronic and thermal Energies -1492.494908 Eh
Sum of electronic and thermal Enthalpies -1492.493963 Eh
Sum of electronic and thermal Free Energies -1492.551986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0396 -4.2107 -0.2270 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8780 -90.5014 -90.2032 -11.6559 1.3623 3.7824

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