GENERAL INFO

Title: 000077704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 3 O 1 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: -1940.16380783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 -1.0185 -2.5760 2.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3324 -92.7925 -87.6087 -7.6095 7.5283 -2.5046

JOB |

Energies

Energy Value Units
SCF Done: -1940.16380314 Eh
Zero-point correction 0.133351 Eh
Thermal correction to Energy 0.147345 Eh
Thermal correction to Enthalpy 0.148289 Eh
Thermal correction to Gibbs Free Energy 0.088738 Eh
Sum of electronic and zero-point Energies -1940.030452 Eh
Sum of electronic and thermal Energies -1940.016458 Eh
Sum of electronic and thermal Enthalpies -1940.015514 Eh
Sum of electronic and thermal Free Energies -1940.075065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 -1.7051 2.1891 2.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2915 -94.2248 -86.0729 6.3867 8.8148 0.3712

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