GENERAL INFO

Title: 000055058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -2992.98100706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8789 0.3263 2.1507 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4177 -120.6663 -113.6808 5.4615 -0.0126 -1.1471

JOB |

Energies

Energy Value Units
SCF Done: -2992.98099848 Eh
Zero-point correction 0.130677 Eh
Thermal correction to Energy 0.145607 Eh
Thermal correction to Enthalpy 0.146551 Eh
Thermal correction to Gibbs Free Energy 0.085436 Eh
Sum of electronic and zero-point Energies -2992.850321 Eh
Sum of electronic and thermal Energies -2992.835391 Eh
Sum of electronic and thermal Enthalpies -2992.834447 Eh
Sum of electronic and thermal Free Energies -2992.895562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8570 -0.5095 2.1237 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9151 -120.2722 -113.3266 5.6806 0.2882 0.6442

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