GENERAL INFO

Title: 000141532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 25 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: -1277.23218941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5129 -0.6317 0.2739 4.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3841 -102.5176 -104.6899 -1.6033 -0.7044 1.7660

JOB |

Energies

Energy Value Units
SCF Done: -1277.23218906 Eh
Zero-point correction 0.311830 Eh
Thermal correction to Energy 0.335090 Eh
Thermal correction to Enthalpy 0.336034 Eh
Thermal correction to Gibbs Free Energy 0.258703 Eh
Sum of electronic and zero-point Energies -1276.920359 Eh
Sum of electronic and thermal Energies -1276.897099 Eh
Sum of electronic and thermal Enthalpies -1276.896155 Eh
Sum of electronic and thermal Free Energies -1276.973487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5172 -0.6207 0.2327 4.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9881 -102.4087 -104.7758 -1.6303 -0.8308 1.7123

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