GENERAL INFO

Title: 000028857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 1 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: -1274.73363603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 -1.5711 1.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5053 -120.3479 -129.0505 0.1401 -0.0001 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1274.73366282 Eh
Zero-point correction 0.312726 Eh
Thermal correction to Energy 0.333060 Eh
Thermal correction to Enthalpy 0.334004 Eh
Thermal correction to Gibbs Free Energy 0.261820 Eh
Sum of electronic and zero-point Energies -1274.420937 Eh
Sum of electronic and thermal Energies -1274.400603 Eh
Sum of electronic and thermal Enthalpies -1274.399659 Eh
Sum of electronic and thermal Free Energies -1274.471843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5710 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5030 -120.3509 -129.1788 0.0008 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License