GENERAL INFO

Title: 000137442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 8
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: -3985.41305341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0350 -0.0019 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9942 -144.8139 -149.1841 0.0002 -0.0010 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -3985.41305341 Eh
Zero-point correction 0.078652 Eh
Thermal correction to Energy 0.095758 Eh
Thermal correction to Enthalpy 0.096702 Eh
Thermal correction to Gibbs Free Energy 0.030588 Eh
Sum of electronic and zero-point Energies -3985.334401 Eh
Sum of electronic and thermal Energies -3985.317296 Eh
Sum of electronic and thermal Enthalpies -3985.316352 Eh
Sum of electronic and thermal Free Energies -3985.382465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0350 -0.0009 2.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9942 -144.4880 -149.1841 0.0000 0.0003 -0.0010

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