GENERAL INFO

Title: 000091288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -602.123617237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2827 0.0038 0.0548 1.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5668 -61.7422 -64.5911 0.0381 -2.6352 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -602.123630418 Eh
Zero-point correction 0.191448 Eh
Thermal correction to Energy 0.202857 Eh
Thermal correction to Enthalpy 0.203801 Eh
Thermal correction to Gibbs Free Energy 0.154413 Eh
Sum of electronic and zero-point Energies -601.932182 Eh
Sum of electronic and thermal Energies -601.920773 Eh
Sum of electronic and thermal Enthalpies -601.919829 Eh
Sum of electronic and thermal Free Energies -601.969217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 -0.0004 0.0957 1.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1123 -61.7417 -64.7653 0.0000 -2.6629 -0.0033

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