GENERAL INFO

Title: 000140326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -2131.41498605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1571 4.6434 0.0377 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0335 -128.6674 -121.7670 7.8204 0.0568 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -2131.41482533 Eh
Zero-point correction 0.173187 Eh
Thermal correction to Energy 0.187949 Eh
Thermal correction to Enthalpy 0.188893 Eh
Thermal correction to Gibbs Free Energy 0.129282 Eh
Sum of electronic and zero-point Energies -2131.241639 Eh
Sum of electronic and thermal Energies -2131.226876 Eh
Sum of electronic and thermal Enthalpies -2131.225932 Eh
Sum of electronic and thermal Free Energies -2131.285544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0287 4.1808 -0.0069 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0449 -115.3258 -121.7673 -9.3917 -0.0136 -0.0129

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