GENERAL INFO

Title: 000137213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 27 O 3 P 1 Si 3
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: -1793.43765153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0587 -1.3406 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6960 -124.5599 -132.3395 -0.0831 -0.1010 -0.4037

JOB |

Energies

Energy Value Units
SCF Done: -1793.43756484 Eh
Zero-point correction 0.345003 Eh
Thermal correction to Energy 0.374437 Eh
Thermal correction to Enthalpy 0.375381 Eh
Thermal correction to Gibbs Free Energy 0.281920 Eh
Sum of electronic and zero-point Energies -1793.092562 Eh
Sum of electronic and thermal Energies -1793.063128 Eh
Sum of electronic and thermal Enthalpies -1793.062183 Eh
Sum of electronic and thermal Free Energies -1793.155645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 -0.0170 1.3420 1.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5138 -124.7235 -131.4073 0.0330 -0.1167 0.0360

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