GENERAL INFO

Title: 000258835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N2O5P
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: -1294.18672791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0180 -2.1873 4.6382 10.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2518 -125.8335 -129.1629 -3.5245 2.3930 -5.5596

JOB |

Energies

Energy Value Units
SCF Done: -1294.18671437 Eh
Zero-point correction 0.305713 Eh
Thermal correction to Energy 0.327847 Eh
Thermal correction to Enthalpy 0.328792 Eh
Thermal correction to Gibbs Free Energy 0.250616 Eh
Sum of electronic and zero-point Energies -1293.881001 Eh
Sum of electronic and thermal Energies -1293.858867 Eh
Sum of electronic and thermal Enthalpies -1293.857923 Eh
Sum of electronic and thermal Free Energies -1293.936098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9739 3.8919 3.4571 10.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2431 -123.1832 -131.7515 -1.5286 -0.8359 3.0805

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