GENERAL INFO

Title: 000136996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 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: -1060.32348856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3322 0.2834 0.0003 2.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0748 -69.4260 -78.0400 -2.4645 0.0029 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1060.32350007 Eh
Zero-point correction 0.161125 Eh
Thermal correction to Energy 0.172960 Eh
Thermal correction to Enthalpy 0.173904 Eh
Thermal correction to Gibbs Free Energy 0.122028 Eh
Sum of electronic and zero-point Energies -1060.162375 Eh
Sum of electronic and thermal Energies -1060.150540 Eh
Sum of electronic and thermal Enthalpies -1060.149596 Eh
Sum of electronic and thermal Free Energies -1060.201472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3223 -0.3548 0.0001 2.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8973 -69.2821 -78.0400 2.1947 -0.0016 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License