GENERAL INFO

Title: 000137252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1087.76752208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 0.4026 -0.0172 0.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5721 -106.0269 -111.7318 -0.8538 -2.5631 -0.4107

JOB |

Energies

Energy Value Units
SCF Done: -1087.76749869 Eh
Zero-point correction 0.327912 Eh
Thermal correction to Energy 0.349455 Eh
Thermal correction to Enthalpy 0.350399 Eh
Thermal correction to Gibbs Free Energy 0.277762 Eh
Sum of electronic and zero-point Energies -1087.439586 Eh
Sum of electronic and thermal Energies -1087.418044 Eh
Sum of electronic and thermal Enthalpies -1087.417100 Eh
Sum of electronic and thermal Free Energies -1087.489736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4575 -0.4275 -0.0280 0.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5543 -106.3384 -111.7034 -1.0262 2.5048 0.6897

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