GENERAL INFO

Title: 000070002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 4 Si 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: -2360.06823527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4951 0.0597 -0.0013 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9247 -93.6510 -105.1970 -0.2768 0.0083 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -2360.06823414 Eh
Zero-point correction 0.084324 Eh
Thermal correction to Energy 0.095476 Eh
Thermal correction to Enthalpy 0.096420 Eh
Thermal correction to Gibbs Free Energy 0.044932 Eh
Sum of electronic and zero-point Energies -2359.983910 Eh
Sum of electronic and thermal Energies -2359.972759 Eh
Sum of electronic and thermal Enthalpies -2359.971814 Eh
Sum of electronic and thermal Free Energies -2360.023302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4955 0.0380 0.0000 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3034 -93.6474 -105.1969 -0.0772 0.0040 0.0031

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