GENERAL INFO

Title: 000144300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -754.562426184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6921 0.8806 -0.4578 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0125 -79.4805 -79.5945 -0.7632 0.6541 -0.7282

JOB |

Energies

Energy Value Units
SCF Done: -754.562439020 Eh
Zero-point correction 0.231058 Eh
Thermal correction to Energy 0.245256 Eh
Thermal correction to Enthalpy 0.246200 Eh
Thermal correction to Gibbs Free Energy 0.189456 Eh
Sum of electronic and zero-point Energies -754.331382 Eh
Sum of electronic and thermal Energies -754.317183 Eh
Sum of electronic and thermal Enthalpies -754.316239 Eh
Sum of electronic and thermal Free Energies -754.372983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7129 0.7712 0.5653 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2108 -79.2028 -79.9626 -0.3769 -0.3009 0.4949

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