GENERAL INFO

Title: 000028928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Cl 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: -986.663787321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 -3.0703 -0.0576 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1546 -71.0326 -65.7178 -5.4765 -0.1126 -0.1227

JOB |

Energies

Energy Value Units
SCF Done: -986.663819953 Eh
Zero-point correction 0.194866 Eh
Thermal correction to Energy 0.207859 Eh
Thermal correction to Enthalpy 0.208803 Eh
Thermal correction to Gibbs Free Energy 0.156582 Eh
Sum of electronic and zero-point Energies -986.468954 Eh
Sum of electronic and thermal Energies -986.455961 Eh
Sum of electronic and thermal Enthalpies -986.455017 Eh
Sum of electronic and thermal Free Energies -986.507238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2993 2.5369 0.0003 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9821 -67.4693 -65.7153 4.5010 0.0016 0.0029

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