GENERAL INFO

Title: 000119354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 6 O 2 S 1
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: -3806.25034988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 1.0537 4.0862 4.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7890 -182.8895 -175.2392 -6.9278 -18.4684 0.8070

JOB |

Energies

Energy Value Units
SCF Done: -3806.25035792 Eh
Zero-point correction 0.153561 Eh
Thermal correction to Energy 0.176617 Eh
Thermal correction to Enthalpy 0.177561 Eh
Thermal correction to Gibbs Free Energy 0.097669 Eh
Sum of electronic and zero-point Energies -3806.096797 Eh
Sum of electronic and thermal Energies -3806.073741 Eh
Sum of electronic and thermal Enthalpies -3806.072797 Eh
Sum of electronic and thermal Free Energies -3806.152689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6267 -1.3470 4.0274 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4510 -183.3494 -176.7196 -8.5476 18.9587 -0.2731

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