GENERAL INFO

Title: 000167572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 11 P 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: -1521.57805478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4484 -3.0565 1.4511 10.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3133 -137.9679 -143.6837 -9.9506 8.7827 -6.9328

JOB |

Energies

Energy Value Units
SCF Done: -1521.57803585 Eh
Zero-point correction 0.303906 Eh
Thermal correction to Energy 0.328297 Eh
Thermal correction to Enthalpy 0.329241 Eh
Thermal correction to Gibbs Free Energy 0.247750 Eh
Sum of electronic and zero-point Energies -1521.274129 Eh
Sum of electronic and thermal Energies -1521.249739 Eh
Sum of electronic and thermal Enthalpies -1521.248795 Eh
Sum of electronic and thermal Free Energies -1521.330286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6800 -1.8586 -1.8878 10.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3777 -140.7538 -139.7750 -13.0297 -7.8310 8.1646

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