GENERAL INFO

Title: 000087068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -3217.15826807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5138 1.4535 4.7123 5.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1240 -124.3913 -125.4103 -0.2514 -0.7766 1.6394

JOB |

Energies

Energy Value Units
SCF Done: -3217.15826373 Eh
Zero-point correction 0.120923 Eh
Thermal correction to Energy 0.137318 Eh
Thermal correction to Enthalpy 0.138262 Eh
Thermal correction to Gibbs Free Energy 0.072819 Eh
Sum of electronic and zero-point Energies -3217.037341 Eh
Sum of electronic and thermal Energies -3217.020946 Eh
Sum of electronic and thermal Enthalpies -3217.020001 Eh
Sum of electronic and thermal Free Energies -3217.085445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5195 -1.4232 -4.7198 5.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9345 -124.2578 -124.4169 0.2112 1.2830 2.0765

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