GENERAL INFO

Title: 000289629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18Si
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: -604.525626612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3773 0.0280 -0.0303 0.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3670 -65.1528 -68.4068 0.4776 -0.3579 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -604.525592441 Eh
Zero-point correction 0.235044 Eh
Thermal correction to Energy 0.248893 Eh
Thermal correction to Enthalpy 0.249837 Eh
Thermal correction to Gibbs Free Energy 0.195241 Eh
Sum of electronic and zero-point Energies -604.290548 Eh
Sum of electronic and thermal Energies -604.276700 Eh
Sum of electronic and thermal Enthalpies -604.275755 Eh
Sum of electronic and thermal Free Energies -604.330351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 -0.0153 -0.0101 0.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2035 -65.5748 -68.0482 0.4748 0.0343 -1.0561

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