GENERAL INFO

Title: 000111202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 1 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: -868.890107468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9810 1.8188 -0.0864 3.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6091 -47.4706 -47.2229 4.2685 -0.3975 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -868.890139937 Eh
Zero-point correction 0.111595 Eh
Thermal correction to Energy 0.119841 Eh
Thermal correction to Enthalpy 0.120785 Eh
Thermal correction to Gibbs Free Energy 0.078479 Eh
Sum of electronic and zero-point Energies -868.778545 Eh
Sum of electronic and thermal Energies -868.770299 Eh
Sum of electronic and thermal Enthalpies -868.769355 Eh
Sum of electronic and thermal Free Energies -868.811661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2645 1.2442 -0.0080 3.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4371 -45.9649 -47.2125 -2.3978 -0.3613 -0.0459

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