GENERAL INFO

Title: 000143892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77595
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: -1174.74896085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9769 -0.0335 0.0051 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8501 -81.8224 -89.3928 -7.3616 0.0178 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1174.74893281 Eh
Zero-point correction 0.194243 Eh
Thermal correction to Energy 0.209411 Eh
Thermal correction to Enthalpy 0.210355 Eh
Thermal correction to Gibbs Free Energy 0.150145 Eh
Sum of electronic and zero-point Energies -1174.554690 Eh
Sum of electronic and thermal Energies -1174.539522 Eh
Sum of electronic and thermal Enthalpies -1174.538577 Eh
Sum of electronic and thermal Free Energies -1174.598788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9690 -0.2276 0.0056 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2972 -80.9604 -89.3931 -6.7001 0.0024 0.0071

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