GENERAL INFO

Title: 000111035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -947.377298466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 -1.9269 -0.5017 2.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3379 -61.2949 -58.9858 -4.1630 -0.9312 0.2591

JOB |

Energies

Energy Value Units
SCF Done: -947.377332667 Eh
Zero-point correction 0.165871 Eh
Thermal correction to Energy 0.177715 Eh
Thermal correction to Enthalpy 0.178659 Eh
Thermal correction to Gibbs Free Energy 0.128471 Eh
Sum of electronic and zero-point Energies -947.211462 Eh
Sum of electronic and thermal Energies -947.199618 Eh
Sum of electronic and thermal Enthalpies -947.198674 Eh
Sum of electronic and thermal Free Energies -947.248862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0012 1.4681 -0.4394 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6889 -58.9632 -58.9275 -2.8661 0.5490 -0.6681

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