GENERAL INFO

Title: 000140245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -1127.02791481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.5037 0.0000 0.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5885 -119.5931 -112.1888 -0.0091 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1127.02791479 Eh
Zero-point correction 0.353941 Eh
Thermal correction to Energy 0.376647 Eh
Thermal correction to Enthalpy 0.377591 Eh
Thermal correction to Gibbs Free Energy 0.300422 Eh
Sum of electronic and zero-point Energies -1126.673974 Eh
Sum of electronic and thermal Energies -1126.651268 Eh
Sum of electronic and thermal Enthalpies -1126.650323 Eh
Sum of electronic and thermal Free Energies -1126.727492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5037 0.0000 0.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5885 -119.7523 -112.1888 -0.0005 0.0000 0.0002

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