GENERAL INFO

Title: 000070697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 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: -964.853378027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.2129 0.0317 0.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1199 -70.8560 -74.4654 -0.5719 2.1372 -0.3913

JOB |

Energies

Energy Value Units
SCF Done: -964.853378564 Eh
Zero-point correction 0.178208 Eh
Thermal correction to Energy 0.192188 Eh
Thermal correction to Enthalpy 0.193133 Eh
Thermal correction to Gibbs Free Energy 0.137282 Eh
Sum of electronic and zero-point Energies -964.675170 Eh
Sum of electronic and thermal Energies -964.661190 Eh
Sum of electronic and thermal Enthalpies -964.660246 Eh
Sum of electronic and thermal Free Energies -964.716097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.2150 -0.0072 0.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1068 -70.7444 -74.4850 -0.1283 2.1672 -0.1036

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