GENERAL INFO

Title: 000260880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158885
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: -1174.97163777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 1.4835 -2.0396 2.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6388 -88.6564 -83.6656 8.0545 1.6831 -2.5457

JOB |

Energies

Energy Value Units
SCF Done: -1174.97158971 Eh
Zero-point correction 0.207603 Eh
Thermal correction to Energy 0.223982 Eh
Thermal correction to Enthalpy 0.224926 Eh
Thermal correction to Gibbs Free Energy 0.160732 Eh
Sum of electronic and zero-point Energies -1174.763987 Eh
Sum of electronic and thermal Energies -1174.747608 Eh
Sum of electronic and thermal Enthalpies -1174.746664 Eh
Sum of electronic and thermal Free Energies -1174.810858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 -1.2195 2.2110 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7365 -87.8476 -83.2351 -8.8453 -1.4938 -2.0672

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