GENERAL INFO

Title: 000175029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107229
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: -1619.96703873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 1.6244 0.1088 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4065 -101.2948 -102.5109 0.0087 0.0083 0.3425

JOB |

Energies

Energy Value Units
SCF Done: -1619.96707533 Eh
Zero-point correction 0.200983 Eh
Thermal correction to Energy 0.220373 Eh
Thermal correction to Enthalpy 0.221317 Eh
Thermal correction to Gibbs Free Energy 0.150046 Eh
Sum of electronic and zero-point Energies -1619.766092 Eh
Sum of electronic and thermal Energies -1619.746702 Eh
Sum of electronic and thermal Enthalpies -1619.745758 Eh
Sum of electronic and thermal Free Energies -1619.817029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -1.6279 0.0217 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4057 -100.7566 -102.5485 0.0005 -0.0128 -0.1274

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