GENERAL INFO

Title: 000087397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4 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: -1016.99139039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0948 -0.3493 -0.9771 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3120 -93.0645 -97.0765 -0.7998 -5.4395 -1.4234

JOB |

Energies

Energy Value Units
SCF Done: -1016.99131859 Eh
Zero-point correction 0.227571 Eh
Thermal correction to Energy 0.246220 Eh
Thermal correction to Enthalpy 0.247164 Eh
Thermal correction to Gibbs Free Energy 0.177891 Eh
Sum of electronic and zero-point Energies -1016.763747 Eh
Sum of electronic and thermal Energies -1016.745099 Eh
Sum of electronic and thermal Enthalpies -1016.744155 Eh
Sum of electronic and thermal Free Energies -1016.813427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1413 -0.4406 0.8269 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3968 -94.8288 -95.8874 2.6771 -4.6411 2.8305

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