GENERAL INFO

Title: 000262831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16O2Si2
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: -966.918930265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1165 1.0165 1.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5016 -83.6204 -76.4591 -0.0005 -0.0005 -2.1569

JOB |

Energies

Energy Value Units
SCF Done: -966.919041323 Eh
Zero-point correction 0.210629 Eh
Thermal correction to Energy 0.225947 Eh
Thermal correction to Enthalpy 0.226892 Eh
Thermal correction to Gibbs Free Energy 0.168802 Eh
Sum of electronic and zero-point Energies -966.708413 Eh
Sum of electronic and thermal Energies -966.693094 Eh
Sum of electronic and thermal Enthalpies -966.692150 Eh
Sum of electronic and thermal Free Energies -966.750240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2511 -0.9919 1.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4969 -84.0827 -75.9946 0.0000 0.0000 -1.1848

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