GENERAL INFO

Title: 000137936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 Si 1
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: -487.991973194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 -0.0594 -0.0072 0.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6483 -48.6827 -48.5524 -0.3626 -0.0430 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -487.992014460 Eh
Zero-point correction 0.174688 Eh
Thermal correction to Energy 0.185487 Eh
Thermal correction to Enthalpy 0.186431 Eh
Thermal correction to Gibbs Free Energy 0.139333 Eh
Sum of electronic and zero-point Energies -487.817326 Eh
Sum of electronic and thermal Energies -487.806527 Eh
Sum of electronic and thermal Enthalpies -487.805583 Eh
Sum of electronic and thermal Free Energies -487.852681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -0.0499 -0.0354 0.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6608 -48.6277 -48.5872 0.3014 0.2135 -0.0537

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