GENERAL INFO

Title: 000262883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18OSi
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: -831.909778596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1426 1.0280 -1.1444 1.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5030 -91.8483 -87.8810 0.0533 1.6174 2.8942

JOB |

Energies

Energy Value Units
SCF Done: -831.909756021 Eh
Zero-point correction 0.263210 Eh
Thermal correction to Energy 0.280608 Eh
Thermal correction to Enthalpy 0.281552 Eh
Thermal correction to Gibbs Free Energy 0.216086 Eh
Sum of electronic and zero-point Energies -831.646546 Eh
Sum of electronic and thermal Energies -831.629148 Eh
Sum of electronic and thermal Enthalpies -831.628204 Eh
Sum of electronic and thermal Free Energies -831.693670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 -0.9869 1.1864 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6973 -91.4846 -87.8763 -0.4221 -1.0585 2.8708

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