GENERAL INFO

Title: 000108146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Cl 6
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: -3141.58191451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 0.2346 0.0000 1.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6010 -132.3178 -133.4604 -3.2739 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3141.58188864 Eh
Zero-point correction 0.086756 Eh
Thermal correction to Energy 0.101615 Eh
Thermal correction to Enthalpy 0.102559 Eh
Thermal correction to Gibbs Free Energy 0.041906 Eh
Sum of electronic and zero-point Energies -3141.495132 Eh
Sum of electronic and thermal Energies -3141.480274 Eh
Sum of electronic and thermal Enthalpies -3141.479330 Eh
Sum of electronic and thermal Free Energies -3141.539983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0376 -0.1481 0.0000 1.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8889 -131.7866 -133.4600 2.9200 -0.0005 -0.0005

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