GENERAL INFO

Title: 000141353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1047.31205462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9746 0.1225 0.0083 0.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5239 -103.5112 -96.8051 -1.1764 -0.0119 -0.1022

JOB |

Energies

Energy Value Units
SCF Done: -1047.31212966 Eh
Zero-point correction 0.280799 Eh
Thermal correction to Energy 0.298479 Eh
Thermal correction to Enthalpy 0.299423 Eh
Thermal correction to Gibbs Free Energy 0.234539 Eh
Sum of electronic and zero-point Energies -1047.031331 Eh
Sum of electronic and thermal Energies -1047.013651 Eh
Sum of electronic and thermal Enthalpies -1047.012707 Eh
Sum of electronic and thermal Free Energies -1047.077591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9695 0.1569 -0.0003 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4413 -103.4311 -96.8033 -1.2533 -0.0073 0.0058

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