GENERAL INFO

Title: 000271643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5ClO4
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: -1144.11154521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3467 1.1810 0.0359 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1194 -99.2718 -92.3809 -11.5391 0.1724 -0.1916

JOB |

Energies

Energy Value Units
SCF Done: -1144.11153552 Eh
Zero-point correction 0.127416 Eh
Thermal correction to Energy 0.139759 Eh
Thermal correction to Enthalpy 0.140703 Eh
Thermal correction to Gibbs Free Energy 0.087185 Eh
Sum of electronic and zero-point Energies -1143.984119 Eh
Sum of electronic and thermal Energies -1143.971777 Eh
Sum of electronic and thermal Enthalpies -1143.970832 Eh
Sum of electronic and thermal Free Energies -1144.024350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4342 -0.9876 0.0016 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6022 -97.5427 -92.3864 -12.8532 0.0041 -0.0051

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