GENERAL INFO

Title: 000137091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1 Si 2
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: -1046.33872084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.3718 0.0008 0.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1025 -93.4895 -98.4031 0.0799 1.3666 -0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1046.33866943 Eh
Zero-point correction 0.269497 Eh
Thermal correction to Energy 0.288632 Eh
Thermal correction to Enthalpy 0.289576 Eh
Thermal correction to Gibbs Free Energy 0.221597 Eh
Sum of electronic and zero-point Energies -1046.069172 Eh
Sum of electronic and thermal Energies -1046.050037 Eh
Sum of electronic and thermal Enthalpies -1046.049093 Eh
Sum of electronic and thermal Free Energies -1046.117072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.3721 -0.0022 0.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9367 -93.4068 -98.5660 -0.0024 -0.0387 -0.0021

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