GENERAL INFO

Title: 000111434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88477
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: -1492.66864861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3198 -3.5861 -0.9301 5.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1925 -92.6125 -95.7408 4.4627 -1.8622 0.5028

JOB |

Energies

Energy Value Units
SCF Done: -1492.66868407 Eh
Zero-point correction 0.152417 Eh
Thermal correction to Energy 0.166258 Eh
Thermal correction to Enthalpy 0.167202 Eh
Thermal correction to Gibbs Free Energy 0.109144 Eh
Sum of electronic and zero-point Energies -1492.516267 Eh
Sum of electronic and thermal Energies -1492.502426 Eh
Sum of electronic and thermal Enthalpies -1492.501482 Eh
Sum of electronic and thermal Free Energies -1492.559540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3898 -3.6210 0.0849 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9066 -91.4099 -95.5835 -6.6733 -2.1527 -0.1564

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