GENERAL INFO

Title: 000075475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1405.63034976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3185 -0.0001 1.2342 4.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0094 -67.1846 -75.5711 0.0001 0.0314 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1405.63036036 Eh
Zero-point correction 0.142858 Eh
Thermal correction to Energy 0.152455 Eh
Thermal correction to Enthalpy 0.153399 Eh
Thermal correction to Gibbs Free Energy 0.107254 Eh
Sum of electronic and zero-point Energies -1405.487502 Eh
Sum of electronic and thermal Energies -1405.477906 Eh
Sum of electronic and thermal Enthalpies -1405.476962 Eh
Sum of electronic and thermal Free Energies -1405.523107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2176 -1.5416 0.0000 4.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8829 -75.2617 -67.1843 -0.9253 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License