GENERAL INFO

Title: 000145510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 1 Si 2
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: -970.190210210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 2.0283 0.0049 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2436 -90.6305 -83.9111 -0.0142 0.0206 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -970.190204135 Eh
Zero-point correction 0.256789 Eh
Thermal correction to Energy 0.275776 Eh
Thermal correction to Enthalpy 0.276720 Eh
Thermal correction to Gibbs Free Energy 0.209106 Eh
Sum of electronic and zero-point Energies -969.933415 Eh
Sum of electronic and thermal Energies -969.914428 Eh
Sum of electronic and thermal Enthalpies -969.913484 Eh
Sum of electronic and thermal Free Energies -969.981098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 2.0281 0.0007 2.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2469 -90.8793 -83.9089 -0.0012 -0.1029 -0.0034

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