GENERAL INFO

Title: 000137987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 27 P 1 Si 2
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: -1316.50141381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6746 4.1301 0.1242 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9177 -101.4584 -111.5843 1.4051 0.0258 0.4894

JOB |

Energies

Energy Value Units
SCF Done: -1316.50145228 Eh
Zero-point correction 0.340278 Eh
Thermal correction to Energy 0.364191 Eh
Thermal correction to Enthalpy 0.365135 Eh
Thermal correction to Gibbs Free Energy 0.288886 Eh
Sum of electronic and zero-point Energies -1316.161175 Eh
Sum of electronic and thermal Energies -1316.137261 Eh
Sum of electronic and thermal Enthalpies -1316.136317 Eh
Sum of electronic and thermal Free Energies -1316.212567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5097 4.1532 -0.0458 4.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0106 -101.2397 -111.5962 -1.0591 -0.0247 -0.2895

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