GENERAL INFO

Title: 000082139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 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: -1557.81492736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3129 3.5008 0.2048 4.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9102 -92.5202 -100.5075 4.5638 1.0480 0.1255

JOB |

Energies

Energy Value Units
SCF Done: -1557.81482270 Eh
Zero-point correction 0.162328 Eh
Thermal correction to Energy 0.175015 Eh
Thermal correction to Enthalpy 0.175959 Eh
Thermal correction to Gibbs Free Energy 0.121163 Eh
Sum of electronic and zero-point Energies -1557.652495 Eh
Sum of electronic and thermal Energies -1557.639808 Eh
Sum of electronic and thermal Enthalpies -1557.638864 Eh
Sum of electronic and thermal Free Energies -1557.693660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5796 3.2856 -0.4488 4.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6126 -89.8993 -100.3746 -3.1277 1.3408 -1.1524

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