GENERAL INFO

Title: 000004776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 1 O 6 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: -1430.73584522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2588 0.9342 -0.7780 1.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2246 -129.2742 -151.4651 0.7766 -2.5426 4.5726

JOB |

Energies

Energy Value Units
SCF Done: -1430.73581544 Eh
Zero-point correction 0.354870 Eh
Thermal correction to Energy 0.381218 Eh
Thermal correction to Enthalpy 0.382162 Eh
Thermal correction to Gibbs Free Energy 0.289606 Eh
Sum of electronic and zero-point Energies -1430.380945 Eh
Sum of electronic and thermal Energies -1430.354597 Eh
Sum of electronic and thermal Enthalpies -1430.353653 Eh
Sum of electronic and thermal Free Energies -1430.446209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 0.7592 0.8307 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8606 -129.6239 -151.5532 0.4370 -2.4202 -4.7708

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