GENERAL INFO

Title: 000024811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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: -1669.94172551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 -1.8968 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8541 -55.8553 -49.9676 0.0000 0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1669.94172151 Eh
Zero-point correction 0.012749 Eh
Thermal correction to Energy 0.018383 Eh
Thermal correction to Enthalpy 0.019328 Eh
Thermal correction to Gibbs Free Energy -0.018420 Eh
Sum of electronic and zero-point Energies -1669.928972 Eh
Sum of electronic and thermal Energies -1669.923338 Eh
Sum of electronic and thermal Enthalpies -1669.922394 Eh
Sum of electronic and thermal Free Energies -1669.960142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0004 1.8967 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8547 -55.8546 -50.0099 -0.0004 0.0002 -0.0005

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