GENERAL INFO

Title: 000069808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49640
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: -526.021679599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7382 0.1023 0.0578 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1576 -52.5637 -54.0521 -0.4369 -0.9935 -0.9480

JOB |

Energies

Energy Value Units
SCF Done: -526.021669941 Eh
Zero-point correction 0.179339 Eh
Thermal correction to Energy 0.190969 Eh
Thermal correction to Enthalpy 0.191913 Eh
Thermal correction to Gibbs Free Energy 0.142276 Eh
Sum of electronic and zero-point Energies -525.842331 Eh
Sum of electronic and thermal Energies -525.830701 Eh
Sum of electronic and thermal Enthalpies -525.829757 Eh
Sum of electronic and thermal Free Energies -525.879394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 0.1052 -0.0353 0.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3451 -52.3540 -54.3493 0.2358 -1.0922 0.7458

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