GENERAL INFO

Title: 000117406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1 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: -792.676130919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 0.1159 0.4210 1.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7821 -84.3611 -86.7006 -2.6358 -3.2705 -4.4124

JOB |

Energies

Energy Value Units
SCF Done: -792.676085127 Eh
Zero-point correction 0.235989 Eh
Thermal correction to Energy 0.251887 Eh
Thermal correction to Enthalpy 0.252831 Eh
Thermal correction to Gibbs Free Energy 0.190821 Eh
Sum of electronic and zero-point Energies -792.440096 Eh
Sum of electronic and thermal Energies -792.424198 Eh
Sum of electronic and thermal Enthalpies -792.423254 Eh
Sum of electronic and thermal Free Energies -792.485264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8910 -0.0229 0.0025 1.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0478 -80.9004 -91.0571 0.7265 0.0783 0.1215

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