GENERAL INFO

Title: 000262829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168138
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: -986.620969318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4909 0.6597 -0.3401 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2956 -66.2438 -65.7496 -3.7146 0.4911 0.8301

JOB |

Energies

Energy Value Units
SCF Done: -986.620929454 Eh
Zero-point correction 0.194283 Eh
Thermal correction to Energy 0.207427 Eh
Thermal correction to Enthalpy 0.208371 Eh
Thermal correction to Gibbs Free Energy 0.153741 Eh
Sum of electronic and zero-point Energies -986.426647 Eh
Sum of electronic and thermal Energies -986.413502 Eh
Sum of electronic and thermal Enthalpies -986.412558 Eh
Sum of electronic and thermal Free Energies -986.467188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5439 0.4377 -0.3044 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0523 -65.6573 -65.6752 -2.5587 0.2495 0.7462

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