GENERAL INFO

Title: 000136637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 16 Si 2
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: -778.515812935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -0.0042 0.5433 0.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9616 -62.9614 -64.2194 -0.0099 0.6476 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -778.515798823 Eh
Zero-point correction 0.192168 Eh
Thermal correction to Energy 0.206214 Eh
Thermal correction to Enthalpy 0.207158 Eh
Thermal correction to Gibbs Free Energy 0.151370 Eh
Sum of electronic and zero-point Energies -778.323631 Eh
Sum of electronic and thermal Energies -778.309585 Eh
Sum of electronic and thermal Enthalpies -778.308641 Eh
Sum of electronic and thermal Free Energies -778.364429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 0.0006 0.5361 0.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9951 -62.9615 -64.1123 -0.0019 0.6959 -0.0004

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