GENERAL INFO

Title: 000269920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18Si
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: -566.494176198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 -0.0636 0.0037 0.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2098 -62.0437 -61.3441 -0.4377 0.0238 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -566.494192148 Eh
Zero-point correction 0.230301 Eh
Thermal correction to Energy 0.243952 Eh
Thermal correction to Enthalpy 0.244896 Eh
Thermal correction to Gibbs Free Energy 0.190143 Eh
Sum of electronic and zero-point Energies -566.263891 Eh
Sum of electronic and thermal Energies -566.250240 Eh
Sum of electronic and thermal Enthalpies -566.249296 Eh
Sum of electronic and thermal Free Energies -566.304049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 0.0642 -0.0020 0.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1941 -62.0371 -61.3424 0.4485 0.0006 0.0042

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