GENERAL INFO

Title: 000075301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49160
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: -1446.07613664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 -4.3745 -0.0026 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5591 -87.9052 -83.1771 -0.0498 -2.9847 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1446.07613568 Eh
Zero-point correction 0.189136 Eh
Thermal correction to Energy 0.203013 Eh
Thermal correction to Enthalpy 0.203957 Eh
Thermal correction to Gibbs Free Energy 0.145919 Eh
Sum of electronic and zero-point Energies -1445.887000 Eh
Sum of electronic and thermal Energies -1445.873122 Eh
Sum of electronic and thermal Enthalpies -1445.872178 Eh
Sum of electronic and thermal Free Energies -1445.930216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 4.3742 -0.0018 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0445 -84.3553 -82.6927 -0.0033 3.5843 -0.0026

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