GENERAL INFO

Title: 000077659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -565.296766649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 0.0000 -0.0271 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1138 -59.8157 -59.9240 -0.0001 0.1991 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -565.296772821 Eh
Zero-point correction 0.212217 Eh
Thermal correction to Energy 0.223001 Eh
Thermal correction to Enthalpy 0.223945 Eh
Thermal correction to Gibbs Free Energy 0.176901 Eh
Sum of electronic and zero-point Energies -565.084556 Eh
Sum of electronic and thermal Energies -565.073772 Eh
Sum of electronic and thermal Enthalpies -565.072828 Eh
Sum of electronic and thermal Free Energies -565.119871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 0.0000 -0.0289 0.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0946 -59.8157 -59.9162 0.0000 0.2000 0.0000

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