GENERAL INFO

Title: 000077686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -560.720943287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5580 -0.5360 -0.0008 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0328 -48.2655 -51.9411 -1.7056 -0.0033 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -560.720958596 Eh
Zero-point correction 0.133219 Eh
Thermal correction to Energy 0.143209 Eh
Thermal correction to Enthalpy 0.144153 Eh
Thermal correction to Gibbs Free Energy 0.098525 Eh
Sum of electronic and zero-point Energies -560.587739 Eh
Sum of electronic and thermal Energies -560.577750 Eh
Sum of electronic and thermal Enthalpies -560.576806 Eh
Sum of electronic and thermal Free Energies -560.622433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5457 0.5914 0.0000 2.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1484 -48.3154 -51.9412 1.9729 0.0001 0.0015

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