GENERAL INFO

Title: 000283799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24OSi
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: -1063.82711634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4798 1.4628 -0.1998 1.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1858 -125.2189 -124.3186 -2.2933 0.3460 -2.4778

JOB |

Energies

Energy Value Units
SCF Done: -1063.82714481 Eh
Zero-point correction 0.365689 Eh
Thermal correction to Energy 0.387282 Eh
Thermal correction to Enthalpy 0.388226 Eh
Thermal correction to Gibbs Free Energy 0.314181 Eh
Sum of electronic and zero-point Energies -1063.461456 Eh
Sum of electronic and thermal Energies -1063.439863 Eh
Sum of electronic and thermal Enthalpies -1063.438918 Eh
Sum of electronic and thermal Free Energies -1063.512964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3434 -1.5057 -0.1548 1.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5406 -125.5738 -124.4565 -1.5549 -0.4559 2.4898

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