GENERAL INFO

Title: 000277994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16Si2
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: -892.621165970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.1692 0.0345 0.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4787 -75.2059 -78.0332 -0.0044 0.0132 1.5253

JOB |

Energies

Energy Value Units
SCF Done: -892.621188816 Eh
Zero-point correction 0.211129 Eh
Thermal correction to Energy 0.226262 Eh
Thermal correction to Enthalpy 0.227206 Eh
Thermal correction to Gibbs Free Energy 0.168532 Eh
Sum of electronic and zero-point Energies -892.410059 Eh
Sum of electronic and thermal Energies -892.394927 Eh
Sum of electronic and thermal Enthalpies -892.393983 Eh
Sum of electronic and thermal Free Energies -892.452657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1697 0.0311 0.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4778 -75.1840 -78.0937 -0.0207 0.0090 -1.4657

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