GENERAL INFO

Title: 000087635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 O 3 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: -1121.84217933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -0.0053 -1.8286 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3002 -91.1690 -99.3720 -3.6894 -0.0108 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1121.84212969 Eh
Zero-point correction 0.291308 Eh
Thermal correction to Energy 0.312189 Eh
Thermal correction to Enthalpy 0.313134 Eh
Thermal correction to Gibbs Free Energy 0.238979 Eh
Sum of electronic and zero-point Energies -1121.550822 Eh
Sum of electronic and thermal Energies -1121.529940 Eh
Sum of electronic and thermal Enthalpies -1121.528996 Eh
Sum of electronic and thermal Free Energies -1121.603151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0009 1.8289 1.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9146 -90.5534 -99.6725 3.7093 -0.0020 -0.0047

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