GENERAL INFO

Title: 000018013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 O 1 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: -563.127332771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8744 -0.4744 -1.2666 2.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7968 -52.5004 -52.3311 -2.3398 -4.9729 1.4150

JOB |

Energies

Energy Value Units
SCF Done: -563.127331830 Eh
Zero-point correction 0.179068 Eh
Thermal correction to Energy 0.190978 Eh
Thermal correction to Enthalpy 0.191922 Eh
Thermal correction to Gibbs Free Energy 0.141717 Eh
Sum of electronic and zero-point Energies -562.948264 Eh
Sum of electronic and thermal Energies -562.936354 Eh
Sum of electronic and thermal Enthalpies -562.935410 Eh
Sum of electronic and thermal Free Energies -562.985615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8640 0.7107 1.1684 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1662 -51.9530 -52.9926 3.3483 4.6806 1.3041

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