GENERAL INFO

Title: 000262887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Si
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: -757.952666095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1866 -0.0019 -0.0254 0.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7890 -92.9461 -84.0299 0.1318 -0.2075 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -757.952661051 Eh
Zero-point correction 0.284277 Eh
Thermal correction to Energy 0.299789 Eh
Thermal correction to Enthalpy 0.300734 Eh
Thermal correction to Gibbs Free Energy 0.241665 Eh
Sum of electronic and zero-point Energies -757.668384 Eh
Sum of electronic and thermal Energies -757.652872 Eh
Sum of electronic and thermal Enthalpies -757.651927 Eh
Sum of electronic and thermal Free Energies -757.710997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1863 -0.0008 -0.0268 0.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8728 -92.9509 -84.0318 0.0078 0.2131 -0.2317

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