GENERAL INFO

Title: 000018659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 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: -814.464205006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0014 -1.0110 1.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9318 -60.8289 -62.7529 0.2765 -0.0034 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -814.464206433 Eh
Zero-point correction 0.168252 Eh
Thermal correction to Energy 0.181072 Eh
Thermal correction to Enthalpy 0.182017 Eh
Thermal correction to Gibbs Free Energy 0.127881 Eh
Sum of electronic and zero-point Energies -814.295954 Eh
Sum of electronic and thermal Energies -814.283134 Eh
Sum of electronic and thermal Enthalpies -814.282190 Eh
Sum of electronic and thermal Free Energies -814.336326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0014 1.0110 1.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9221 -60.8384 -62.8161 -0.1977 -0.0035 -0.0003

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