GENERAL INFO

Title: 000091961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -891.757878976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -0.2211 -0.0548 0.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9918 -71.3009 -74.2321 -1.7651 0.9571 0.6592

JOB |

Energies

Energy Value Units
SCF Done: -891.757833955 Eh
Zero-point correction 0.201892 Eh
Thermal correction to Energy 0.216753 Eh
Thermal correction to Enthalpy 0.217698 Eh
Thermal correction to Gibbs Free Energy 0.159130 Eh
Sum of electronic and zero-point Energies -891.555942 Eh
Sum of electronic and thermal Energies -891.541081 Eh
Sum of electronic and thermal Enthalpies -891.540136 Eh
Sum of electronic and thermal Free Energies -891.598704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 -0.2320 0.0277 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5367 -71.6045 -74.4190 0.9634 -0.5470 -0.7658

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