GENERAL INFO

Title: 000024771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -444.167144731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 4.6082 -1.2229 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3846 -39.8218 -30.8508 0.0024 -0.0010 2.7945

JOB |

Energies

Energy Value Units
SCF Done: -444.167143687 Eh
Zero-point correction 0.075538 Eh
Thermal correction to Energy 0.081374 Eh
Thermal correction to Enthalpy 0.082318 Eh
Thermal correction to Gibbs Free Energy 0.046076 Eh
Sum of electronic and zero-point Energies -444.091606 Eh
Sum of electronic and thermal Energies -444.085769 Eh
Sum of electronic and thermal Enthalpies -444.084825 Eh
Sum of electronic and thermal Free Energies -444.121067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7677 -0.0020 4.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3844 -40.5513 -30.0551 -0.0001 0.0003 -0.0027

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