GENERAL INFO

Title: 000139418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -677.251008016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 0.0047 -0.1362 0.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1448 -71.2122 -67.8889 0.5954 -0.1169 0.2869

JOB |

Energies

Energy Value Units
SCF Done: -677.251005529 Eh
Zero-point correction 0.196843 Eh
Thermal correction to Energy 0.209454 Eh
Thermal correction to Enthalpy 0.210398 Eh
Thermal correction to Gibbs Free Energy 0.156172 Eh
Sum of electronic and zero-point Energies -677.054162 Eh
Sum of electronic and thermal Energies -677.041551 Eh
Sum of electronic and thermal Enthalpies -677.040607 Eh
Sum of electronic and thermal Free Energies -677.094834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0863 -0.0013 0.1378 0.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1197 -71.1870 -67.9083 -0.6491 0.2551 0.3641

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