GENERAL INFO

Title: 000066079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -986.666069795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 2.3765 0.0168 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1594 -68.9340 -64.9811 7.8689 0.0539 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -986.666067900 Eh
Zero-point correction 0.196055 Eh
Thermal correction to Energy 0.209014 Eh
Thermal correction to Enthalpy 0.209958 Eh
Thermal correction to Gibbs Free Energy 0.156062 Eh
Sum of electronic and zero-point Energies -986.470013 Eh
Sum of electronic and thermal Energies -986.457054 Eh
Sum of electronic and thermal Enthalpies -986.456110 Eh
Sum of electronic and thermal Free Energies -986.510006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9766 2.1490 -0.0045 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6780 -67.3955 -64.9806 -5.9998 0.0082 0.0001

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