GENERAL INFO

Title: 000086686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1520.95233993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4486 -1.1871 -2.1671 4.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4401 -91.2736 -86.2255 0.7624 8.2066 2.4268

JOB |

Energies

Energy Value Units
SCF Done: -1520.95236524 Eh
Zero-point correction 0.180986 Eh
Thermal correction to Energy 0.193075 Eh
Thermal correction to Enthalpy 0.194020 Eh
Thermal correction to Gibbs Free Energy 0.140985 Eh
Sum of electronic and zero-point Energies -1520.771380 Eh
Sum of electronic and thermal Energies -1520.759290 Eh
Sum of electronic and thermal Enthalpies -1520.758346 Eh
Sum of electronic and thermal Free Energies -1520.811380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5734 -0.7204 2.1698 4.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6157 -91.9843 -84.4993 1.4669 5.9139 -1.4354

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