GENERAL INFO

Title: 000262822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12Cl2Si
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: -1406.74719140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1633 2.1300 -0.1153 3.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6107 -76.9981 -67.2998 1.7396 -0.6629 1.6379

JOB |

Energies

Energy Value Units
SCF Done: -1406.74721189 Eh
Zero-point correction 0.158304 Eh
Thermal correction to Energy 0.170955 Eh
Thermal correction to Enthalpy 0.171899 Eh
Thermal correction to Gibbs Free Energy 0.117867 Eh
Sum of electronic and zero-point Energies -1406.588908 Eh
Sum of electronic and thermal Energies -1406.576257 Eh
Sum of electronic and thermal Enthalpies -1406.575313 Eh
Sum of electronic and thermal Free Energies -1406.629345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5861 -2.5911 0.0330 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7846 -75.3259 -67.1735 -2.0075 0.8001 1.0695

Report data Creative Commons License
This HTML file Creative Commons License