GENERAL INFO

Title: 000104122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 3 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: -1982.75664503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6251 0.7574 -0.0370 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6572 -104.1728 -107.8396 -4.8328 0.1080 0.0806

JOB |

Energies

Energy Value Units
SCF Done: -1982.75665923 Eh
Zero-point correction 0.214255 Eh
Thermal correction to Energy 0.230103 Eh
Thermal correction to Enthalpy 0.231047 Eh
Thermal correction to Gibbs Free Energy 0.167457 Eh
Sum of electronic and zero-point Energies -1982.542405 Eh
Sum of electronic and thermal Energies -1982.526556 Eh
Sum of electronic and thermal Enthalpies -1982.525612 Eh
Sum of electronic and thermal Free Energies -1982.589202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6236 0.7640 -0.0493 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0671 -104.1235 -107.8385 -3.8136 0.0808 -0.0578

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