GENERAL INFO

Title: 000086685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1942.33360102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5223 -0.0032 0.6376 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4431 -97.5324 -97.2252 0.2157 0.2027 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1942.33360014 Eh
Zero-point correction 0.169300 Eh
Thermal correction to Energy 0.180393 Eh
Thermal correction to Enthalpy 0.181338 Eh
Thermal correction to Gibbs Free Energy 0.130909 Eh
Sum of electronic and zero-point Energies -1942.164300 Eh
Sum of electronic and thermal Energies -1942.153207 Eh
Sum of electronic and thermal Enthalpies -1942.152263 Eh
Sum of electronic and thermal Free Energies -1942.202691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5121 0.0030 -0.7063 4.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8912 -97.5337 -97.1902 -0.2124 0.3330 0.0211

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