GENERAL INFO

Title: 000260890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2Si
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: -832.157237466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.2819 -1.5737 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3036 -87.1280 -92.9700 -2.0424 3.4787 2.1281

JOB |

Energies

Energy Value Units
SCF Done: -832.157201546 Eh
Zero-point correction 0.280879 Eh
Thermal correction to Energy 0.296930 Eh
Thermal correction to Enthalpy 0.297874 Eh
Thermal correction to Gibbs Free Energy 0.237442 Eh
Sum of electronic and zero-point Energies -831.876322 Eh
Sum of electronic and thermal Energies -831.860272 Eh
Sum of electronic and thermal Enthalpies -831.859328 Eh
Sum of electronic and thermal Free Energies -831.919759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0614 0.8241 1.3685 1.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1939 -87.3237 -92.9827 -0.2236 -3.9545 -2.7867

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