GENERAL INFO

Title: 000115218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93909
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: -3806.24790056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0664 1.0619 -2.9672 3.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9565 -176.8190 -175.1313 1.5252 17.0179 10.8741

JOB |

Energies

Energy Value Units
SCF Done: -3806.24785989 Eh
Zero-point correction 0.153648 Eh
Thermal correction to Energy 0.176672 Eh
Thermal correction to Enthalpy 0.177617 Eh
Thermal correction to Gibbs Free Energy 0.097619 Eh
Sum of electronic and zero-point Energies -3806.094212 Eh
Sum of electronic and thermal Energies -3806.071187 Eh
Sum of electronic and thermal Enthalpies -3806.070243 Eh
Sum of electronic and thermal Free Energies -3806.150241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0156 -0.4725 -3.1491 3.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8680 -166.9209 -185.5889 9.3737 15.2773 6.2761

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