GENERAL INFO

Title: 000262830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15ClSi
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: -986.616654760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 0.1030 0.6610 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8298 -65.5067 -64.5431 -0.6226 0.5487 0.8589

JOB |

Energies

Energy Value Units
SCF Done: -986.616643245 Eh
Zero-point correction 0.194624 Eh
Thermal correction to Energy 0.207782 Eh
Thermal correction to Enthalpy 0.208726 Eh
Thermal correction to Gibbs Free Energy 0.153857 Eh
Sum of electronic and zero-point Energies -986.422019 Eh
Sum of electronic and thermal Energies -986.408861 Eh
Sum of electronic and thermal Enthalpies -986.407917 Eh
Sum of electronic and thermal Free Energies -986.462787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4310 -0.1387 -0.6890 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4134 -65.5549 -64.4848 0.3491 -0.4333 0.7845

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