GENERAL INFO

Title: 000108145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84551
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: -3141.58015645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8451 1.6360 -0.0004 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5941 -132.5395 -133.4861 2.4608 -0.0019 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -3141.58014740 Eh
Zero-point correction 0.086639 Eh
Thermal correction to Energy 0.100577 Eh
Thermal correction to Enthalpy 0.101522 Eh
Thermal correction to Gibbs Free Energy 0.044232 Eh
Sum of electronic and zero-point Energies -3141.493509 Eh
Sum of electronic and thermal Energies -3141.479570 Eh
Sum of electronic and thermal Enthalpies -3141.478626 Eh
Sum of electronic and thermal Free Energies -3141.535915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7338 1.6886 0.0004 1.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7958 -131.6284 -133.4858 -2.5643 -0.0019 0.0008

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