GENERAL INFO

Title: 000112759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 6 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: -1213.60302385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 0.1657 -2.4286 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8049 -117.3169 -114.6011 -5.3424 -6.7608 3.8323

JOB |

Energies

Energy Value Units
SCF Done: -1213.60301316 Eh
Zero-point correction 0.397453 Eh
Thermal correction to Energy 0.424011 Eh
Thermal correction to Enthalpy 0.424955 Eh
Thermal correction to Gibbs Free Energy 0.337318 Eh
Sum of electronic and zero-point Energies -1213.205560 Eh
Sum of electronic and thermal Energies -1213.179002 Eh
Sum of electronic and thermal Enthalpies -1213.178058 Eh
Sum of electronic and thermal Free Energies -1213.265695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 2.2467 -0.9345 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6273 -112.9524 -119.8461 -8.1485 -0.5631 0.8165

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