GENERAL INFO

Title: 000087476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1276.40018982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 1.0731 1.4066 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2502 -112.2330 -121.6257 -1.2655 6.1665 -3.1314

JOB |

Energies

Energy Value Units
SCF Done: -1276.40014192 Eh
Zero-point correction 0.355463 Eh
Thermal correction to Energy 0.380633 Eh
Thermal correction to Enthalpy 0.381577 Eh
Thermal correction to Gibbs Free Energy 0.296926 Eh
Sum of electronic and zero-point Energies -1276.044679 Eh
Sum of electronic and thermal Energies -1276.019509 Eh
Sum of electronic and thermal Enthalpies -1276.018564 Eh
Sum of electronic and thermal Free Energies -1276.103216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 -1.2231 1.2684 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0266 -112.9340 -121.1994 0.2203 -6.2446 4.7145

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