GENERAL INFO

Title: 000268026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2Si
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: -907.071461438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 0.8619 1.1639 1.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8417 -89.6461 -101.4202 -5.1679 -7.3161 -1.2728

JOB |

Energies

Energy Value Units
SCF Done: -907.071358046 Eh
Zero-point correction 0.269388 Eh
Thermal correction to Energy 0.287488 Eh
Thermal correction to Enthalpy 0.288433 Eh
Thermal correction to Gibbs Free Energy 0.220970 Eh
Sum of electronic and zero-point Energies -906.801970 Eh
Sum of electronic and thermal Energies -906.783870 Eh
Sum of electronic and thermal Enthalpies -906.782925 Eh
Sum of electronic and thermal Free Energies -906.850388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9987 -0.9066 -0.9804 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4440 -88.5654 -100.1504 5.0377 7.0282 -1.4205

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