GENERAL INFO

Title: 000001486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1453.39934818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8070 4.0341 0.0667 4.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3781 -88.6123 -89.4185 9.9311 0.3001 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -1453.39933815 Eh
Zero-point correction 0.124101 Eh
Thermal correction to Energy 0.136659 Eh
Thermal correction to Enthalpy 0.137603 Eh
Thermal correction to Gibbs Free Energy 0.082503 Eh
Sum of electronic and zero-point Energies -1453.275237 Eh
Sum of electronic and thermal Energies -1453.262679 Eh
Sum of electronic and thermal Enthalpies -1453.261735 Eh
Sum of electronic and thermal Free Energies -1453.316835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8357 -4.0216 0.0041 4.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9835 -87.1855 -89.4338 11.6359 -0.0245 0.0245

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