GENERAL INFO

Title: 000062322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 2 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: -677.574417411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 0.1005 -0.0031 0.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1012 -60.2008 -65.7493 -0.0178 -5.1114 -0.0149

JOB |

Energies

Energy Value Units
SCF Done: -677.574395147 Eh
Zero-point correction 0.212276 Eh
Thermal correction to Energy 0.226815 Eh
Thermal correction to Enthalpy 0.227759 Eh
Thermal correction to Gibbs Free Energy 0.169077 Eh
Sum of electronic and zero-point Energies -677.362119 Eh
Sum of electronic and thermal Energies -677.347580 Eh
Sum of electronic and thermal Enthalpies -677.346636 Eh
Sum of electronic and thermal Free Energies -677.405318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -0.1004 0.0033 0.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4836 -60.1829 -65.3677 0.0110 5.1954 -0.0049

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