GENERAL INFO

Title: 000075404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 16 O 4 Si 4
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: -1619.96992782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 0.0079 0.0270 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0913 -98.5280 -104.9132 -0.0318 2.0079 -0.0414

JOB |

Energies

Energy Value Units
SCF Done: -1619.96991960 Eh
Zero-point correction 0.201373 Eh
Thermal correction to Energy 0.219702 Eh
Thermal correction to Enthalpy 0.220646 Eh
Thermal correction to Gibbs Free Energy 0.153073 Eh
Sum of electronic and zero-point Energies -1619.768546 Eh
Sum of electronic and thermal Energies -1619.750218 Eh
Sum of electronic and thermal Enthalpies -1619.749274 Eh
Sum of electronic and thermal Free Energies -1619.816847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 0.0083 0.0283 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2362 -98.5289 -104.7524 -0.0089 2.3093 -0.0203

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