GENERAL INFO

Title: 000112145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 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: -1443.64021870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2743 0.8897 1.6070 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1107 -76.9342 -77.9142 -1.2864 -2.1771 4.8573

JOB |

Energies

Energy Value Units
SCF Done: -1443.64022146 Eh
Zero-point correction 0.145564 Eh
Thermal correction to Energy 0.155965 Eh
Thermal correction to Enthalpy 0.156909 Eh
Thermal correction to Gibbs Free Energy 0.107898 Eh
Sum of electronic and zero-point Energies -1443.494658 Eh
Sum of electronic and thermal Energies -1443.484256 Eh
Sum of electronic and thermal Enthalpies -1443.483312 Eh
Sum of electronic and thermal Free Energies -1443.532324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2981 0.0716 -1.7924 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3829 -80.7587 -74.1183 0.3184 -1.0778 -3.4918

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