GENERAL INFO

Title: 000087471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -601.181327986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 -0.5782 1.3479 1.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2899 -59.1808 -58.2184 -0.0395 0.3610 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -601.181331225 Eh
Zero-point correction 0.183614 Eh
Thermal correction to Energy 0.196547 Eh
Thermal correction to Enthalpy 0.197491 Eh
Thermal correction to Gibbs Free Energy 0.143326 Eh
Sum of electronic and zero-point Energies -600.997717 Eh
Sum of electronic and thermal Energies -600.984785 Eh
Sum of electronic and thermal Enthalpies -600.983840 Eh
Sum of electronic and thermal Free Energies -601.038005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9837 1.1945 0.8161 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8336 -57.7380 -59.7211 0.7887 0.3573 -1.3481

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