GENERAL INFO

Title: 000136833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69272
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: -526.042690407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 0.0000 0.0000 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4808 -53.3303 -53.2552 0.0000 0.0000 0.2405

JOB |

Energies

Energy Value Units
SCF Done: -526.042634500 Eh
Zero-point correction 0.183377 Eh
Thermal correction to Energy 0.193260 Eh
Thermal correction to Enthalpy 0.194204 Eh
Thermal correction to Gibbs Free Energy 0.148724 Eh
Sum of electronic and zero-point Energies -525.859257 Eh
Sum of electronic and thermal Energies -525.849375 Eh
Sum of electronic and thermal Enthalpies -525.848431 Eh
Sum of electronic and thermal Free Energies -525.893910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 0.0000 0.0000 0.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5007 -53.2207 -53.3664 0.0000 0.0000 -0.2331

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