GENERAL INFO

Title: 000076989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1524.57861496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 4.4871 0.0050 4.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0059 -105.3078 -95.8170 0.0634 4.1471 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1524.57862955 Eh
Zero-point correction 0.245224 Eh
Thermal correction to Energy 0.261701 Eh
Thermal correction to Enthalpy 0.262645 Eh
Thermal correction to Gibbs Free Energy 0.198610 Eh
Sum of electronic and zero-point Energies -1524.333406 Eh
Sum of electronic and thermal Energies -1524.316929 Eh
Sum of electronic and thermal Enthalpies -1524.315985 Eh
Sum of electronic and thermal Free Energies -1524.380019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 4.4873 0.0002 4.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4174 -101.2922 -95.4058 -0.0101 4.5454 -0.0060

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