GENERAL INFO

Title: 000087491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Cl 1 O 2 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: -1136.94220227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 0.3453 0.9921 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5706 -71.4141 -79.2573 0.9345 3.6404 -3.2661

JOB |

Energies

Energy Value Units
SCF Done: -1136.94214802 Eh
Zero-point correction 0.204036 Eh
Thermal correction to Energy 0.219833 Eh
Thermal correction to Enthalpy 0.220777 Eh
Thermal correction to Gibbs Free Energy 0.158216 Eh
Sum of electronic and zero-point Energies -1136.738112 Eh
Sum of electronic and thermal Energies -1136.722315 Eh
Sum of electronic and thermal Enthalpies -1136.721371 Eh
Sum of electronic and thermal Free Energies -1136.783932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6900 -0.3102 -1.0113 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8156 -71.6684 -79.0062 -0.5950 -3.3923 -3.5058

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