GENERAL INFO

Title: 000087483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2 O 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: -1555.92485473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1490 2.0050 -2.8486 4.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3576 -90.1426 -80.7404 -0.1742 -7.9844 -2.7845

JOB |

Energies

Energy Value Units
SCF Done: -1555.92488487 Eh
Zero-point correction 0.146434 Eh
Thermal correction to Energy 0.160604 Eh
Thermal correction to Enthalpy 0.161548 Eh
Thermal correction to Gibbs Free Energy 0.100890 Eh
Sum of electronic and zero-point Energies -1555.778451 Eh
Sum of electronic and thermal Energies -1555.764281 Eh
Sum of electronic and thermal Enthalpies -1555.763337 Eh
Sum of electronic and thermal Free Energies -1555.823995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2591 0.9487 3.2453 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3455 -91.0819 -79.0115 2.9486 -5.0190 -0.6967

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