GENERAL INFO

Title: 000297689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2O3
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: -1529.50588020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0789 -3.8981 0.1997 4.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1322 -89.7426 -99.8277 -19.5235 0.5056 -3.4187

JOB |

Energies

Energy Value Units
SCF Done: -1529.50587621 Eh
Zero-point correction 0.136087 Eh
Thermal correction to Energy 0.148667 Eh
Thermal correction to Enthalpy 0.149611 Eh
Thermal correction to Gibbs Free Energy 0.096477 Eh
Sum of electronic and zero-point Energies -1529.369789 Eh
Sum of electronic and thermal Energies -1529.357209 Eh
Sum of electronic and thermal Enthalpies -1529.356265 Eh
Sum of electronic and thermal Free Energies -1529.409399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7953 4.0412 0.0199 4.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7023 -93.5862 -100.2491 21.9525 0.0370 0.0211

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