GENERAL INFO

Title: 000136910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1009.25222143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 -0.0296 -0.0058 0.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6319 -98.7513 -92.4008 2.4086 -0.0692 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -1009.25224080 Eh
Zero-point correction 0.273612 Eh
Thermal correction to Energy 0.291722 Eh
Thermal correction to Enthalpy 0.292667 Eh
Thermal correction to Gibbs Free Energy 0.227450 Eh
Sum of electronic and zero-point Energies -1008.978629 Eh
Sum of electronic and thermal Energies -1008.960518 Eh
Sum of electronic and thermal Enthalpies -1008.959574 Eh
Sum of electronic and thermal Free Energies -1009.024791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2719 -0.0122 -0.0150 0.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1037 -98.0997 -92.7827 2.6308 0.6546 -1.4801

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