GENERAL INFO

Title: 000069878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1559.04846888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6531 -2.6023 -1.3163 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3367 -89.8648 -100.2242 -9.4763 -8.9581 2.9444

JOB |

Energies

Energy Value Units
SCF Done: -1559.04844893 Eh
Zero-point correction 0.185371 Eh
Thermal correction to Energy 0.199420 Eh
Thermal correction to Enthalpy 0.200364 Eh
Thermal correction to Gibbs Free Energy 0.140645 Eh
Sum of electronic and zero-point Energies -1558.863078 Eh
Sum of electronic and thermal Energies -1558.849029 Eh
Sum of electronic and thermal Enthalpies -1558.848085 Eh
Sum of electronic and thermal Free Energies -1558.907804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7594 -1.7104 2.2366 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3148 -94.0695 -94.4578 2.4337 -9.6291 -6.4380

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