GENERAL INFO

Title: 000021851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 6 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: -3177.92939639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1227 -0.0018 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1767 -126.1729 -118.8185 0.0000 -0.0029 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -3177.92939638 Eh
Zero-point correction 0.090631 Eh
Thermal correction to Energy 0.106195 Eh
Thermal correction to Enthalpy 0.107139 Eh
Thermal correction to Gibbs Free Energy 0.043449 Eh
Sum of electronic and zero-point Energies -3177.838766 Eh
Sum of electronic and thermal Energies -3177.823202 Eh
Sum of electronic and thermal Enthalpies -3177.822257 Eh
Sum of electronic and thermal Free Energies -3177.885948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1227 -0.0004 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1767 -125.2737 -118.8185 0.0000 -0.0028 0.0037

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