GENERAL INFO

Title: 000007885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -1866.22901220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8995 -1.1858 -0.0570 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6334 -87.4858 -87.8857 -0.9246 -0.0462 0.0256

JOB |

Energies

Energy Value Units
SCF Done: -1866.22901400 Eh
Zero-point correction 0.153935 Eh
Thermal correction to Energy 0.167077 Eh
Thermal correction to Enthalpy 0.168021 Eh
Thermal correction to Gibbs Free Energy 0.111331 Eh
Sum of electronic and zero-point Energies -1866.075079 Eh
Sum of electronic and thermal Energies -1866.061937 Eh
Sum of electronic and thermal Enthalpies -1866.060993 Eh
Sum of electronic and thermal Free Energies -1866.117683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8856 -0.0342 1.2314 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4621 -87.8872 -87.3245 -0.0017 0.2426 -0.0063

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