GENERAL INFO

Title: 000086697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1981.57204718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9230 0.2967 -0.6347 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9614 -102.9474 -105.6424 -2.3474 0.4764 0.1201

JOB |

Energies

Energy Value Units
SCF Done: -1981.57205425 Eh
Zero-point correction 0.194911 Eh
Thermal correction to Energy 0.209381 Eh
Thermal correction to Enthalpy 0.210325 Eh
Thermal correction to Gibbs Free Energy 0.150142 Eh
Sum of electronic and zero-point Energies -1981.377143 Eh
Sum of electronic and thermal Energies -1981.362673 Eh
Sum of electronic and thermal Enthalpies -1981.361729 Eh
Sum of electronic and thermal Free Energies -1981.421912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9183 -0.2846 -0.6690 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8850 -102.9209 -105.6210 -1.8429 0.1455 0.0098

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