GENERAL INFO

Title: 000139878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -857.030889076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 -0.0836 -0.0048 0.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3293 -76.0511 -76.2757 -0.0381 -0.0119 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -857.030805030 Eh
Zero-point correction 0.248736 Eh
Thermal correction to Energy 0.265237 Eh
Thermal correction to Enthalpy 0.266181 Eh
Thermal correction to Gibbs Free Energy 0.205456 Eh
Sum of electronic and zero-point Energies -856.782069 Eh
Sum of electronic and thermal Energies -856.765568 Eh
Sum of electronic and thermal Enthalpies -856.764624 Eh
Sum of electronic and thermal Free Energies -856.825349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 -0.0861 -0.0026 0.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3280 -76.0437 -76.2770 -0.0830 -0.0078 0.0063

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