GENERAL INFO

Title: 000118503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -1120.60341608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6829 -0.2765 1.4591 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1254 -96.2093 -96.8449 -1.0522 2.8779 -1.8581

JOB |

Energies

Energy Value Units
SCF Done: -1120.60339051 Eh
Zero-point correction 0.266077 Eh
Thermal correction to Energy 0.287354 Eh
Thermal correction to Enthalpy 0.288298 Eh
Thermal correction to Gibbs Free Energy 0.214741 Eh
Sum of electronic and zero-point Energies -1120.337313 Eh
Sum of electronic and thermal Energies -1120.316037 Eh
Sum of electronic and thermal Enthalpies -1120.315093 Eh
Sum of electronic and thermal Free Energies -1120.388649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7074 0.0788 1.4372 3.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7949 -97.4542 -95.3277 0.5234 3.0402 -0.9524

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