GENERAL INFO

Title: 000083764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -2062.48371843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9479 1.5207 0.1225 4.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6591 -120.7231 -119.8523 5.3721 0.6568 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -2062.48371573 Eh
Zero-point correction 0.293599 Eh
Thermal correction to Energy 0.313604 Eh
Thermal correction to Enthalpy 0.314548 Eh
Thermal correction to Gibbs Free Energy 0.240678 Eh
Sum of electronic and zero-point Energies -2062.190117 Eh
Sum of electronic and thermal Energies -2062.170112 Eh
Sum of electronic and thermal Enthalpies -2062.169167 Eh
Sum of electronic and thermal Free Energies -2062.243038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9592 1.4938 -0.0805 4.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9169 -120.4111 -119.8398 -2.9894 0.1691 -0.0441

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