GENERAL INFO

Title: 000106415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 4 Si 1
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: -827.927111147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4130 0.0870 0.1707 0.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6272 -72.5471 -73.0247 -0.3951 0.5955 0.4918

JOB |

Energies

Energy Value Units
SCF Done: -827.927061644 Eh
Zero-point correction 0.222668 Eh
Thermal correction to Energy 0.238397 Eh
Thermal correction to Enthalpy 0.239341 Eh
Thermal correction to Gibbs Free Energy 0.178671 Eh
Sum of electronic and zero-point Energies -827.704393 Eh
Sum of electronic and thermal Energies -827.688665 Eh
Sum of electronic and thermal Enthalpies -827.687721 Eh
Sum of electronic and thermal Free Energies -827.748391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 0.0846 0.1922 0.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4500 -72.6976 -72.8860 -0.5250 0.5549 0.5131

Report data Creative Commons License
This HTML file Creative Commons License