GENERAL INFO

Title: 000141579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -526.015891753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3960 0.2591 0.0672 0.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4745 -53.9989 -52.7868 -0.1837 0.1536 -0.2182

JOB |

Energies

Energy Value Units
SCF Done: -526.015892412 Eh
Zero-point correction 0.182155 Eh
Thermal correction to Energy 0.192591 Eh
Thermal correction to Enthalpy 0.193535 Eh
Thermal correction to Gibbs Free Energy 0.147084 Eh
Sum of electronic and zero-point Energies -525.833738 Eh
Sum of electronic and thermal Energies -525.823301 Eh
Sum of electronic and thermal Enthalpies -525.822357 Eh
Sum of electronic and thermal Free Energies -525.868808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3915 -0.2594 -0.0891 0.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5581 -53.9786 -52.8221 0.1635 -0.1526 -0.2940

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