GENERAL INFO

Title: 000075690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1022.70808473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2718 -0.0757 -0.5271 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7585 -105.0566 -106.8177 1.7287 1.4589 -1.0500

JOB |

Energies

Energy Value Units
SCF Done: -1022.70787375 Eh
Zero-point correction 0.325357 Eh
Thermal correction to Energy 0.345118 Eh
Thermal correction to Enthalpy 0.346062 Eh
Thermal correction to Gibbs Free Energy 0.272177 Eh
Sum of electronic and zero-point Energies -1022.382516 Eh
Sum of electronic and thermal Energies -1022.362756 Eh
Sum of electronic and thermal Enthalpies -1022.361812 Eh
Sum of electronic and thermal Free Energies -1022.435697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1858 0.7749 0.2728 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3112 -104.0696 -106.7869 -0.9706 2.2057 -0.8644

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