GENERAL INFO

Title: 000075706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1929.14947422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0927 0.1036 0.2227 0.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3213 -144.3248 -142.0588 -1.8647 2.4545 1.0762

JOB |

Energies

Energy Value Units
SCF Done: -1929.14932252 Eh
Zero-point correction 0.336714 Eh
Thermal correction to Energy 0.366785 Eh
Thermal correction to Enthalpy 0.367729 Eh
Thermal correction to Gibbs Free Energy 0.273410 Eh
Sum of electronic and zero-point Energies -1928.812608 Eh
Sum of electronic and thermal Energies -1928.782538 Eh
Sum of electronic and thermal Enthalpies -1928.781594 Eh
Sum of electronic and thermal Free Energies -1928.875913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 -0.1157 -0.1939 0.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6512 -144.3828 -141.6821 1.5533 -2.4498 1.3909

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