GENERAL INFO

Title: 000086701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1522.18219784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9307 0.8750 -2.2486 4.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8536 -93.8321 -87.6051 2.3147 -6.8861 -1.6780

JOB |

Energies

Energy Value Units
SCF Done: -1522.18217543 Eh
Zero-point correction 0.204652 Eh
Thermal correction to Energy 0.216284 Eh
Thermal correction to Enthalpy 0.217228 Eh
Thermal correction to Gibbs Free Energy 0.166293 Eh
Sum of electronic and zero-point Energies -1521.977524 Eh
Sum of electronic and thermal Energies -1521.965891 Eh
Sum of electronic and thermal Enthalpies -1521.964947 Eh
Sum of electronic and thermal Free Energies -1522.015882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0320 -0.4202 2.2005 4.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6178 -94.2124 -86.3039 -0.5934 5.0726 -0.5256

Report data Creative Commons License
This HTML file Creative Commons License