GENERAL INFO

Title: 000066351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1099.59354742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6053 -0.0243 -0.0004 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8698 -74.8491 -84.6834 0.1054 -0.0011 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1099.59354842 Eh
Zero-point correction 0.189663 Eh
Thermal correction to Energy 0.203436 Eh
Thermal correction to Enthalpy 0.204381 Eh
Thermal correction to Gibbs Free Energy 0.148311 Eh
Sum of electronic and zero-point Energies -1099.403886 Eh
Sum of electronic and thermal Energies -1099.390112 Eh
Sum of electronic and thermal Enthalpies -1099.389168 Eh
Sum of electronic and thermal Free Energies -1099.445238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6052 0.0292 0.0000 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4217 -74.8486 -84.6835 -0.0854 0.0001 -0.0001

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