GENERAL INFO

Title: 000075029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49381
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: -857.048655444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0224 0.0886 0.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9755 -75.9804 -76.1128 -0.0361 0.0164 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -857.048766852 Eh
Zero-point correction 0.247892 Eh
Thermal correction to Energy 0.264763 Eh
Thermal correction to Enthalpy 0.265707 Eh
Thermal correction to Gibbs Free Energy 0.204847 Eh
Sum of electronic and zero-point Energies -856.800875 Eh
Sum of electronic and thermal Energies -856.784004 Eh
Sum of electronic and thermal Enthalpies -856.783060 Eh
Sum of electronic and thermal Free Energies -856.843920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0000 0.0927 0.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9678 -75.9776 -76.1124 -0.0393 -0.0082 -0.0048

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