GENERAL INFO

Title: 000087378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55957
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: -983.680688711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4074 -1.5221 0.6028 1.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1380 -99.7137 -99.2048 -0.4084 3.8742 0.7559

JOB |

Energies

Energy Value Units
SCF Done: -983.680670214 Eh
Zero-point correction 0.309619 Eh
Thermal correction to Energy 0.329639 Eh
Thermal correction to Enthalpy 0.330583 Eh
Thermal correction to Gibbs Free Energy 0.257304 Eh
Sum of electronic and zero-point Energies -983.371051 Eh
Sum of electronic and thermal Energies -983.351032 Eh
Sum of electronic and thermal Enthalpies -983.350087 Eh
Sum of electronic and thermal Free Energies -983.423366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4953 1.4758 0.6502 1.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4105 -99.7885 -98.8865 0.4904 -4.4657 -1.1626

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