GENERAL INFO

Title: 000145463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1937.60501922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3680 -186.4308 -168.7864 0.0000 0.0000 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1937.60501922 Eh
Zero-point correction 0.454618 Eh
Thermal correction to Energy 0.487494 Eh
Thermal correction to Enthalpy 0.488438 Eh
Thermal correction to Gibbs Free Energy 0.391853 Eh
Sum of electronic and zero-point Energies -1937.150401 Eh
Sum of electronic and thermal Energies -1937.117525 Eh
Sum of electronic and thermal Enthalpies -1937.116581 Eh
Sum of electronic and thermal Free Energies -1937.213167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3680 -186.4308 -168.7865 0.0000 0.0000 0.0014

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