GENERAL INFO

Title: 000084485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 4 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: -982.449915320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3108 -1.7123 -0.8462 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9743 -106.0938 -94.9176 -9.4978 -3.3012 -4.2889

JOB |

Energies

Energy Value Units
SCF Done: -982.449803547 Eh
Zero-point correction 0.285966 Eh
Thermal correction to Energy 0.305794 Eh
Thermal correction to Enthalpy 0.306738 Eh
Thermal correction to Gibbs Free Energy 0.235039 Eh
Sum of electronic and zero-point Energies -982.163837 Eh
Sum of electronic and thermal Energies -982.144010 Eh
Sum of electronic and thermal Enthalpies -982.143066 Eh
Sum of electronic and thermal Free Energies -982.214764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3132 1.7954 -0.6459 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8397 -107.0305 -94.1251 -10.3986 2.6103 2.9898

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