GENERAL INFO

Title: 000114649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -908.515001559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 -0.3772 1.2268 1.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7698 -84.8827 -100.6192 3.0410 -0.7899 -0.6847

JOB |

Energies

Energy Value Units
SCF Done: -908.514845355 Eh
Zero-point correction 0.305075 Eh
Thermal correction to Energy 0.323434 Eh
Thermal correction to Enthalpy 0.324378 Eh
Thermal correction to Gibbs Free Energy 0.255579 Eh
Sum of electronic and zero-point Energies -908.209770 Eh
Sum of electronic and thermal Energies -908.191411 Eh
Sum of electronic and thermal Enthalpies -908.190467 Eh
Sum of electronic and thermal Free Energies -908.259267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -0.4725 -1.1898 1.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7354 -85.9332 -100.6373 -2.9530 -0.8030 -0.7862

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