GENERAL INFO

Title: 000118436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 4 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: -2364.83916525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 0.6265 -0.0041 0.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7220 -124.2700 -103.1233 0.0373 -12.2654 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -2364.83919390 Eh
Zero-point correction 0.172712 Eh
Thermal correction to Energy 0.188410 Eh
Thermal correction to Enthalpy 0.189355 Eh
Thermal correction to Gibbs Free Energy 0.124919 Eh
Sum of electronic and zero-point Energies -2364.666482 Eh
Sum of electronic and thermal Energies -2364.650784 Eh
Sum of electronic and thermal Enthalpies -2364.649839 Eh
Sum of electronic and thermal Free Energies -2364.714275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 -0.6268 -0.0016 0.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1419 -124.1312 -101.7028 0.0373 11.4244 0.0216

Report data Creative Commons License
This HTML file Creative Commons License