GENERAL INFO

Title: 000021355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 3 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: -2023.23279978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9570 1.3905 -0.0612 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3709 -113.9560 -113.4503 -4.7947 0.2303 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -2023.23279282 Eh
Zero-point correction 0.265607 Eh
Thermal correction to Energy 0.284266 Eh
Thermal correction to Enthalpy 0.285211 Eh
Thermal correction to Gibbs Free Energy 0.214579 Eh
Sum of electronic and zero-point Energies -2022.967185 Eh
Sum of electronic and thermal Energies -2022.948526 Eh
Sum of electronic and thermal Enthalpies -2022.947582 Eh
Sum of electronic and thermal Free Energies -2023.018214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9658 1.3643 -0.0753 4.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1760 -113.7206 -113.4478 -2.7750 0.1303 -0.0244

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