GENERAL INFO

Title: 000085252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2 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: -715.599449749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4864 -1.3359 0.5255 2.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9971 -70.5007 -69.0936 -8.7742 1.1925 2.7061

JOB |

Energies

Energy Value Units
SCF Done: -715.599398283 Eh
Zero-point correction 0.215696 Eh
Thermal correction to Energy 0.230176 Eh
Thermal correction to Enthalpy 0.231120 Eh
Thermal correction to Gibbs Free Energy 0.173441 Eh
Sum of electronic and zero-point Energies -715.383702 Eh
Sum of electronic and thermal Energies -715.369223 Eh
Sum of electronic and thermal Enthalpies -715.368279 Eh
Sum of electronic and thermal Free Energies -715.425957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5897 1.1240 -0.6927 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9025 -68.6305 -69.8579 8.5072 -2.9351 1.9889

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