GENERAL INFO

Title: 000043375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4 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: -983.648020602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0495 0.9525 -0.9365 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6863 -96.1500 -95.8559 2.0087 2.6198 0.8824

JOB |

Energies

Energy Value Units
SCF Done: -983.647954394 Eh
Zero-point correction 0.310530 Eh
Thermal correction to Energy 0.331986 Eh
Thermal correction to Enthalpy 0.332930 Eh
Thermal correction to Gibbs Free Energy 0.255539 Eh
Sum of electronic and zero-point Energies -983.337424 Eh
Sum of electronic and thermal Energies -983.315968 Eh
Sum of electronic and thermal Enthalpies -983.315024 Eh
Sum of electronic and thermal Free Energies -983.392415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 1.2750 -0.2082 1.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6737 -96.0944 -95.4822 0.4081 3.1092 1.1456

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