GENERAL INFO

Title: 000289631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22OSi
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: -1062.60618960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 -1.0040 -1.0531 1.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2736 -129.3109 -122.8904 -6.7287 -7.3810 6.3795

JOB |

Energies

Energy Value Units
SCF Done: -1062.60616866 Eh
Zero-point correction 0.342883 Eh
Thermal correction to Energy 0.365032 Eh
Thermal correction to Enthalpy 0.365976 Eh
Thermal correction to Gibbs Free Energy 0.290269 Eh
Sum of electronic and zero-point Energies -1062.263285 Eh
Sum of electronic and thermal Energies -1062.241136 Eh
Sum of electronic and thermal Enthalpies -1062.240192 Eh
Sum of electronic and thermal Free Energies -1062.315900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 1.4508 -0.5766 1.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1315 -122.3187 -128.4811 -9.7765 3.7411 -7.1351

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