GENERAL INFO

Title: 000081162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3 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: -906.104553149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -0.0418 1.4183 1.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1226 -94.2875 -88.5293 0.1155 -0.2405 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -906.104512875 Eh
Zero-point correction 0.258345 Eh
Thermal correction to Energy 0.277650 Eh
Thermal correction to Enthalpy 0.278594 Eh
Thermal correction to Gibbs Free Energy 0.208992 Eh
Sum of electronic and zero-point Energies -905.846168 Eh
Sum of electronic and thermal Energies -905.826863 Eh
Sum of electronic and thermal Enthalpies -905.825919 Eh
Sum of electronic and thermal Free Energies -905.895521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 0.0433 -1.4185 1.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0804 -94.3408 -87.4564 0.0379 0.0124 0.0553

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