GENERAL INFO

Title: 000064366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 Si 1
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: -876.932094854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1377 0.0418 0.0045 0.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1666 -109.8284 -109.4921 -0.0904 0.0220 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -876.931925586 Eh
Zero-point correction 0.393830 Eh
Thermal correction to Energy 0.412028 Eh
Thermal correction to Enthalpy 0.412972 Eh
Thermal correction to Gibbs Free Energy 0.347196 Eh
Sum of electronic and zero-point Energies -876.538095 Eh
Sum of electronic and thermal Energies -876.519898 Eh
Sum of electronic and thermal Enthalpies -876.518954 Eh
Sum of electronic and thermal Free Energies -876.584730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 0.0410 -0.0071 0.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0744 -109.8324 -109.4919 0.1040 0.0127 0.0035

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