GENERAL INFO

Title: 000113535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1211.83292522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 1.7970 3.5524 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4301 -87.5572 -92.6449 2.1649 -12.4036 0.4946

JOB |

Energies

Energy Value Units
SCF Done: -1211.83291950 Eh
Zero-point correction 0.190797 Eh
Thermal correction to Energy 0.207230 Eh
Thermal correction to Enthalpy 0.208174 Eh
Thermal correction to Gibbs Free Energy 0.144782 Eh
Sum of electronic and zero-point Energies -1211.642122 Eh
Sum of electronic and thermal Energies -1211.625690 Eh
Sum of electronic and thermal Enthalpies -1211.624745 Eh
Sum of electronic and thermal Free Energies -1211.688137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7627 3.2838 2.1058 4.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6815 -87.9106 -89.9763 -2.2505 -11.1287 -1.0337

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