GENERAL INFO

Title: 000080026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 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: -1367.50106243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8099 -0.0471 0.7599 2.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7115 -67.7537 -63.0889 0.0260 -1.1219 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1367.50106062 Eh
Zero-point correction 0.129093 Eh
Thermal correction to Energy 0.140609 Eh
Thermal correction to Enthalpy 0.141553 Eh
Thermal correction to Gibbs Free Energy 0.091244 Eh
Sum of electronic and zero-point Energies -1367.371968 Eh
Sum of electronic and thermal Energies -1367.360451 Eh
Sum of electronic and thermal Enthalpies -1367.359507 Eh
Sum of electronic and thermal Free Energies -1367.409817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 -0.0020 -0.7538 2.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1208 -67.7533 -63.0660 0.0028 -0.8622 0.0014

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