GENERAL INFO

Title: 000171755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 5 P 1 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: -1361.32714034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 -1.6574 1.0895 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3142 -119.5045 -112.4378 0.4625 -3.2831 7.2436

JOB |

Energies

Energy Value Units
SCF Done: -1361.32707700 Eh
Zero-point correction 0.294847 Eh
Thermal correction to Energy 0.317838 Eh
Thermal correction to Enthalpy 0.318782 Eh
Thermal correction to Gibbs Free Energy 0.239062 Eh
Sum of electronic and zero-point Energies -1361.032230 Eh
Sum of electronic and thermal Energies -1361.009239 Eh
Sum of electronic and thermal Enthalpies -1361.008295 Eh
Sum of electronic and thermal Free Energies -1361.088015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 1.0402 1.6783 1.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7771 -111.7750 -120.0134 3.1668 4.9972 -6.5541

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