GENERAL INFO

Title: 000086665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1446.04833047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 -3.4070 -2.1426 4.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0375 -82.4013 -76.1774 5.9341 -5.4508 -1.6303

JOB |

Energies

Energy Value Units
SCF Done: -1446.04832283 Eh
Zero-point correction 0.187196 Eh
Thermal correction to Energy 0.200942 Eh
Thermal correction to Enthalpy 0.201886 Eh
Thermal correction to Gibbs Free Energy 0.145741 Eh
Sum of electronic and zero-point Energies -1445.861127 Eh
Sum of electronic and thermal Energies -1445.847381 Eh
Sum of electronic and thermal Enthalpies -1445.846437 Eh
Sum of electronic and thermal Free Energies -1445.902582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0052 3.8128 -1.2404 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0007 -80.9316 -74.8185 3.4020 5.8952 -0.1052

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