GENERAL INFO

Title: 000114991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108869
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: -3141.56082964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3207 0.0006 -0.0002 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6900 -137.9851 -133.6066 0.0029 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3141.56082964 Eh
Zero-point correction 0.086470 Eh
Thermal correction to Energy 0.099481 Eh
Thermal correction to Enthalpy 0.100425 Eh
Thermal correction to Gibbs Free Energy 0.045631 Eh
Sum of electronic and zero-point Energies -3141.474359 Eh
Sum of electronic and thermal Energies -3141.461348 Eh
Sum of electronic and thermal Enthalpies -3141.460404 Eh
Sum of electronic and thermal Free Energies -3141.515199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3207 0.0002 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9851 -122.3435 -133.6065 -0.0017 -0.0006 -0.0007

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