GENERAL INFO

Title: 000060987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1904.28986779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4564 -0.0068 -0.5611 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3820 -92.3153 -92.5813 -0.0039 0.0291 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1904.28986285 Eh
Zero-point correction 0.162877 Eh
Thermal correction to Energy 0.174939 Eh
Thermal correction to Enthalpy 0.175883 Eh
Thermal correction to Gibbs Free Energy 0.122731 Eh
Sum of electronic and zero-point Energies -1904.126986 Eh
Sum of electronic and thermal Energies -1904.114924 Eh
Sum of electronic and thermal Enthalpies -1904.113980 Eh
Sum of electronic and thermal Free Energies -1904.167132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4465 0.0051 -0.6350 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1432 -92.3156 -92.5357 -0.0015 0.4881 -0.0056

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