GENERAL INFO

Title: 000268024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15ClO2Si
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: -1174.98279347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 3.2506 -0.0068 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2696 -88.5941 -81.1083 4.4077 -1.5205 -1.7771

JOB |

Energies

Energy Value Units
SCF Done: -1174.98278441 Eh
Zero-point correction 0.208350 Eh
Thermal correction to Energy 0.224311 Eh
Thermal correction to Enthalpy 0.225255 Eh
Thermal correction to Gibbs Free Energy 0.162036 Eh
Sum of electronic and zero-point Energies -1174.774434 Eh
Sum of electronic and thermal Energies -1174.758474 Eh
Sum of electronic and thermal Enthalpies -1174.757530 Eh
Sum of electronic and thermal Free Energies -1174.820749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5424 3.0041 0.0793 3.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2226 -85.8577 -80.8478 -5.0362 -1.2913 2.3831

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