GENERAL INFO

Title: 000073795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 Cl 1 Si 2
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: -1237.95588591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7346 3.0675 -0.0136 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8609 -78.6131 -73.0909 -6.3771 0.0327 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -1237.95585674 Eh
Zero-point correction 0.186042 Eh
Thermal correction to Energy 0.200548 Eh
Thermal correction to Enthalpy 0.201492 Eh
Thermal correction to Gibbs Free Energy 0.145118 Eh
Sum of electronic and zero-point Energies -1237.769814 Eh
Sum of electronic and thermal Energies -1237.755309 Eh
Sum of electronic and thermal Enthalpies -1237.754364 Eh
Sum of electronic and thermal Free Energies -1237.810739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1898 2.7603 0.0027 3.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1995 -75.9230 -73.0906 -5.9460 -0.0014 -0.0026

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