GENERAL INFO

Title: 000094011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -2477.83459563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8407 -2.2146 -2.0638 4.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7211 -122.6369 -122.1667 4.0018 4.1851 -6.6559

JOB |

Energies

Energy Value Units
SCF Done: -2477.83458706 Eh
Zero-point correction 0.169178 Eh
Thermal correction to Energy 0.185170 Eh
Thermal correction to Enthalpy 0.186114 Eh
Thermal correction to Gibbs Free Energy 0.120896 Eh
Sum of electronic and zero-point Energies -2477.665409 Eh
Sum of electronic and thermal Energies -2477.649417 Eh
Sum of electronic and thermal Enthalpies -2477.648473 Eh
Sum of electronic and thermal Free Energies -2477.713691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4869 -2.8619 1.8891 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6837 -121.3008 -120.5861 -7.0652 6.3370 5.2275

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