GENERAL INFO

Title: 000021354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -1983.98190101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9310 1.4792 -0.0002 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8114 -107.3810 -107.0600 3.3709 0.0092 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1983.98189872 Eh
Zero-point correction 0.237780 Eh
Thermal correction to Energy 0.255016 Eh
Thermal correction to Enthalpy 0.255960 Eh
Thermal correction to Gibbs Free Energy 0.189092 Eh
Sum of electronic and zero-point Energies -1983.744118 Eh
Sum of electronic and thermal Energies -1983.726883 Eh
Sum of electronic and thermal Enthalpies -1983.725939 Eh
Sum of electronic and thermal Free Energies -1983.792806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9364 1.4649 -0.0005 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2347 -107.1137 -107.0600 1.3660 -0.0011 -0.0005

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