GENERAL INFO

Title: 000086305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -795.301848646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7966 -1.7114 -0.8469 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3542 -81.5876 -83.2609 -0.8532 -0.5728 1.4378

JOB |

Energies

Energy Value Units
SCF Done: -795.301761943 Eh
Zero-point correction 0.295061 Eh
Thermal correction to Energy 0.313275 Eh
Thermal correction to Enthalpy 0.314220 Eh
Thermal correction to Gibbs Free Energy 0.247070 Eh
Sum of electronic and zero-point Energies -795.006701 Eh
Sum of electronic and thermal Energies -794.988487 Eh
Sum of electronic and thermal Enthalpies -794.987542 Eh
Sum of electronic and thermal Free Energies -795.054692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8959 1.7236 0.7135 2.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5864 -81.3530 -83.4269 0.8677 0.5485 1.3316

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