GENERAL INFO

Title: 000079685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1484.13817159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6451 0.0325 2.5325 4.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5445 -89.0945 -82.2871 -0.0756 -7.3372 0.1716

JOB |

Energies

Energy Value Units
SCF Done: -1484.13815987 Eh
Zero-point correction 0.198043 Eh
Thermal correction to Energy 0.210643 Eh
Thermal correction to Enthalpy 0.211587 Eh
Thermal correction to Gibbs Free Energy 0.158185 Eh
Sum of electronic and zero-point Energies -1483.940117 Eh
Sum of electronic and thermal Energies -1483.927517 Eh
Sum of electronic and thermal Enthalpies -1483.926573 Eh
Sum of electronic and thermal Free Energies -1483.979975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -0.0047 2.3466 4.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8565 -89.0987 -81.2367 -0.0050 5.1476 -0.0156

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