GENERAL INFO

Title: 000087472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1557.06254261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 1.6951 0.1379 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3295 -83.8021 -81.5839 -2.5471 -11.7003 1.5754

JOB |

Energies

Energy Value Units
SCF Done: -1557.06250026 Eh
Zero-point correction 0.166951 Eh
Thermal correction to Energy 0.180994 Eh
Thermal correction to Enthalpy 0.181938 Eh
Thermal correction to Gibbs Free Energy 0.123051 Eh
Sum of electronic and zero-point Energies -1556.895549 Eh
Sum of electronic and thermal Energies -1556.881506 Eh
Sum of electronic and thermal Enthalpies -1556.880562 Eh
Sum of electronic and thermal Free Energies -1556.939449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 -1.0032 0.2829 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9097 -79.5982 -78.7088 -2.0459 6.5379 -10.3307

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