GENERAL INFO

Title: 000070437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 1 O 2 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: -1019.22045736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 1.9318 2.5052 3.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9061 -54.2478 -63.6938 2.2657 -1.6635 -3.9960

JOB |

Energies

Energy Value Units
SCF Done: -1019.22047513 Eh
Zero-point correction 0.121431 Eh
Thermal correction to Energy 0.132888 Eh
Thermal correction to Enthalpy 0.133832 Eh
Thermal correction to Gibbs Free Energy 0.082694 Eh
Sum of electronic and zero-point Energies -1019.099044 Eh
Sum of electronic and thermal Energies -1019.087587 Eh
Sum of electronic and thermal Enthalpies -1019.086643 Eh
Sum of electronic and thermal Free Energies -1019.137781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7301 1.4713 1.5631 3.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4226 -53.6397 -59.8362 3.4096 1.1003 -5.4862

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