GENERAL INFO

Title: 000085470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1021.51919013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 0.0196 1.9780 2.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3303 -98.9342 -115.0643 -0.2042 0.1056 6.0531

JOB |

Energies

Energy Value Units
SCF Done: -1021.51906043 Eh
Zero-point correction 0.305768 Eh
Thermal correction to Energy 0.324137 Eh
Thermal correction to Enthalpy 0.325081 Eh
Thermal correction to Gibbs Free Energy 0.256171 Eh
Sum of electronic and zero-point Energies -1021.213292 Eh
Sum of electronic and thermal Energies -1021.194923 Eh
Sum of electronic and thermal Enthalpies -1021.193979 Eh
Sum of electronic and thermal Free Energies -1021.262889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0647 0.1228 1.9914 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9050 -99.7666 -114.4144 -0.0616 -0.3100 -6.9858

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