GENERAL INFO

Title: 000143891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 O 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: -1174.74884451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5991 -1.4745 0.0060 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7458 -79.9374 -89.4702 1.5013 0.0012 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1174.74887335 Eh
Zero-point correction 0.194176 Eh
Thermal correction to Energy 0.209379 Eh
Thermal correction to Enthalpy 0.210323 Eh
Thermal correction to Gibbs Free Energy 0.150077 Eh
Sum of electronic and zero-point Energies -1174.554697 Eh
Sum of electronic and thermal Energies -1174.539494 Eh
Sum of electronic and thermal Enthalpies -1174.538550 Eh
Sum of electronic and thermal Free Energies -1174.598796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6741 -1.2751 0.0035 3.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1646 -79.8210 -89.4696 1.0958 0.0027 0.0113

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