GENERAL INFO

Title: 000144535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 5 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: -1171.76501741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7202 -0.3992 -4.0864 7.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8899 -110.8986 -120.9281 3.4685 1.8685 0.3278

JOB |

Energies

Energy Value Units
SCF Done: -1171.76489427 Eh
Zero-point correction 0.309666 Eh
Thermal correction to Energy 0.332831 Eh
Thermal correction to Enthalpy 0.333775 Eh
Thermal correction to Gibbs Free Energy 0.250437 Eh
Sum of electronic and zero-point Energies -1171.455228 Eh
Sum of electronic and thermal Energies -1171.432063 Eh
Sum of electronic and thermal Enthalpies -1171.431119 Eh
Sum of electronic and thermal Free Energies -1171.514458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7484 -0.4025 4.0474 7.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5127 -110.6227 -121.1260 -0.4136 3.7092 0.3930

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