GENERAL INFO

Title: 000282722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClSi
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: -1138.84342273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2819 -1.0976 -2.0838 2.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6797 -91.3286 -86.3016 -3.5529 -4.4465 -1.9089

JOB |

Energies

Energy Value Units
SCF Done: -1138.84337227 Eh
Zero-point correction 0.218749 Eh
Thermal correction to Energy 0.233643 Eh
Thermal correction to Enthalpy 0.234587 Eh
Thermal correction to Gibbs Free Energy 0.175327 Eh
Sum of electronic and zero-point Energies -1138.624623 Eh
Sum of electronic and thermal Energies -1138.609729 Eh
Sum of electronic and thermal Enthalpies -1138.608785 Eh
Sum of electronic and thermal Free Energies -1138.668046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 2.3450 -0.3547 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3008 -87.6687 -87.7125 -5.6580 -0.4339 -3.4985

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