GENERAL INFO

Title: 000136689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69395
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: -754.595605799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -1.5352 -0.0079 1.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2544 -76.4773 -84.9488 -7.3079 -0.0275 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -754.595608738 Eh
Zero-point correction 0.230637 Eh
Thermal correction to Energy 0.244915 Eh
Thermal correction to Enthalpy 0.245859 Eh
Thermal correction to Gibbs Free Energy 0.190225 Eh
Sum of electronic and zero-point Energies -754.364972 Eh
Sum of electronic and thermal Energies -754.350694 Eh
Sum of electronic and thermal Enthalpies -754.349750 Eh
Sum of electronic and thermal Free Energies -754.405384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5488 -1.5303 -0.0007 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8219 -76.7694 -84.9489 -7.6528 0.0067 -0.0001

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