GENERAL INFO

Title: 000066178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -828.583631264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9810 3.9655 -0.0002 6.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0239 -88.9847 -86.6730 10.9947 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -828.583627191 Eh
Zero-point correction 0.212254 Eh
Thermal correction to Energy 0.227022 Eh
Thermal correction to Enthalpy 0.227966 Eh
Thermal correction to Gibbs Free Energy 0.170500 Eh
Sum of electronic and zero-point Energies -828.371373 Eh
Sum of electronic and thermal Energies -828.356605 Eh
Sum of electronic and thermal Enthalpies -828.355661 Eh
Sum of electronic and thermal Free Energies -828.413127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9568 -3.9958 0.0002 6.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7227 -88.9923 -86.6730 -12.3997 0.0004 -0.0002

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