GENERAL INFO

Title: 000100952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -1799.33674268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4502 0.0138 -2.6800 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4897 -141.7946 -136.2159 -3.6194 21.9878 -3.3053

JOB |

Energies

Energy Value Units
SCF Done: -1799.33676348 Eh
Zero-point correction 0.440370 Eh
Thermal correction to Energy 0.466514 Eh
Thermal correction to Enthalpy 0.467458 Eh
Thermal correction to Gibbs Free Energy 0.378930 Eh
Sum of electronic and zero-point Energies -1798.896394 Eh
Sum of electronic and thermal Energies -1798.870249 Eh
Sum of electronic and thermal Enthalpies -1798.869305 Eh
Sum of electronic and thermal Free Energies -1798.957833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4722 -0.8202 2.5212 4.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7541 -143.1086 -134.3000 -2.2093 18.5593 0.6914

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