GENERAL INFO

Title: 000262836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4Si
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: -1213.17095943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 -0.3882 2.4250 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7134 -125.4049 -134.0322 -9.6720 3.8785 3.0622

JOB |

Energies

Energy Value Units
SCF Done: -1213.17094798 Eh
Zero-point correction 0.366162 Eh
Thermal correction to Energy 0.391614 Eh
Thermal correction to Enthalpy 0.392558 Eh
Thermal correction to Gibbs Free Energy 0.305542 Eh
Sum of electronic and zero-point Energies -1212.804786 Eh
Sum of electronic and thermal Energies -1212.779334 Eh
Sum of electronic and thermal Enthalpies -1212.778390 Eh
Sum of electronic and thermal Free Energies -1212.865406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 -0.6768 2.3704 2.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6887 -119.5282 -134.9547 -9.7745 3.6568 3.5269

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