GENERAL INFO

Title: 000290909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20Si2
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: -1009.24004343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9147 -0.1939 0.1007 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5439 -97.6253 -93.1466 2.4208 -0.3080 2.1802

JOB |

Energies

Energy Value Units
SCF Done: -1009.24003155 Eh
Zero-point correction 0.272045 Eh
Thermal correction to Energy 0.290997 Eh
Thermal correction to Enthalpy 0.291941 Eh
Thermal correction to Gibbs Free Energy 0.222383 Eh
Sum of electronic and zero-point Energies -1008.967987 Eh
Sum of electronic and thermal Energies -1008.949035 Eh
Sum of electronic and thermal Enthalpies -1008.948091 Eh
Sum of electronic and thermal Free Energies -1009.017648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9036 -0.2079 -0.1548 0.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0268 -96.3527 -94.1858 -2.5557 -0.9945 -2.8210

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