GENERAL INFO

Title: 000082235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -1826.95801589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6529 -1.2525 -2.3522 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6358 -80.0728 -76.4153 -6.3520 6.6248 -2.8866

JOB |

Energies

Energy Value Units
SCF Done: -1826.95796770 Eh
Zero-point correction 0.124862 Eh
Thermal correction to Energy 0.136796 Eh
Thermal correction to Enthalpy 0.137741 Eh
Thermal correction to Gibbs Free Energy 0.084042 Eh
Sum of electronic and zero-point Energies -1826.833106 Eh
Sum of electronic and thermal Energies -1826.821171 Eh
Sum of electronic and thermal Enthalpies -1826.820227 Eh
Sum of electronic and thermal Free Energies -1826.873926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 -2.0285 1.7288 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4672 -80.8635 -73.9484 3.2186 6.8932 1.1584

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