GENERAL INFO

Title: 000138279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -969.913270759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0115 -0.0122 0.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4919 -89.8545 -89.8541 -0.0012 -0.0138 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -969.913213322 Eh
Zero-point correction 0.240860 Eh
Thermal correction to Energy 0.259812 Eh
Thermal correction to Enthalpy 0.260757 Eh
Thermal correction to Gibbs Free Energy 0.193369 Eh
Sum of electronic and zero-point Energies -969.672353 Eh
Sum of electronic and thermal Energies -969.653401 Eh
Sum of electronic and thermal Enthalpies -969.652457 Eh
Sum of electronic and thermal Free Energies -969.719844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0153 -0.0066 0.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4893 -89.8558 -89.8551 -0.0076 0.0046 0.0001

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