GENERAL INFO

Title: 000083551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 3 Si 2
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: -2078.27771121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8179 -5.8545 0.3537 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9813 -88.6202 -88.9924 -0.0313 -0.1178 0.0461

JOB |

Energies

Energy Value Units
SCF Done: -2078.27772088 Eh
Zero-point correction 0.116413 Eh
Thermal correction to Energy 0.130489 Eh
Thermal correction to Enthalpy 0.131433 Eh
Thermal correction to Gibbs Free Energy 0.073353 Eh
Sum of electronic and zero-point Energies -2078.161308 Eh
Sum of electronic and thermal Energies -2078.147232 Eh
Sum of electronic and thermal Enthalpies -2078.146287 Eh
Sum of electronic and thermal Free Energies -2078.204368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3959 0.2275 5.9747 6.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6611 -88.9845 -85.5881 -0.1812 -1.1414 0.0298

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