GENERAL INFO

Title: 000145467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 9 Si 3
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: -1783.70704172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4422 0.0002 -0.0010 0.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7448 -118.5382 -121.5587 -0.0270 -0.0338 -8.4709

JOB |

Energies

Energy Value Units
SCF Done: -1783.70707784 Eh
Zero-point correction 0.264905 Eh
Thermal correction to Energy 0.292702 Eh
Thermal correction to Enthalpy 0.293646 Eh
Thermal correction to Gibbs Free Energy 0.198580 Eh
Sum of electronic and zero-point Energies -1783.442173 Eh
Sum of electronic and thermal Energies -1783.414376 Eh
Sum of electronic and thermal Enthalpies -1783.413432 Eh
Sum of electronic and thermal Free Energies -1783.508497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 0.0008 0.0015 0.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7399 -121.6498 -118.4461 -0.0020 0.0029 -8.4535

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