GENERAL INFO

Title: 000076795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2 Si 1
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: -675.159196572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7125 0.9770 0.2328 1.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9559 -59.4973 -62.7211 7.6161 0.9224 -0.1085

JOB |

Energies

Energy Value Units
SCF Done: -675.159100943 Eh
Zero-point correction 0.166119 Eh
Thermal correction to Energy 0.179370 Eh
Thermal correction to Enthalpy 0.180314 Eh
Thermal correction to Gibbs Free Energy 0.126101 Eh
Sum of electronic and zero-point Energies -674.992982 Eh
Sum of electronic and thermal Energies -674.979731 Eh
Sum of electronic and thermal Enthalpies -674.978787 Eh
Sum of electronic and thermal Free Energies -675.032999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 1.2363 0.0167 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0824 -61.6112 -62.6418 7.5793 0.0971 -0.0104

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