GENERAL INFO

Title: 000247164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N2O5P
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: -1258.65445745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -2.0881 -1.4771 2.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1467 -134.9197 -125.8749 -9.4698 -7.2631 -0.8288

JOB |

Energies

Energy Value Units
SCF Done: -1258.65454288 Eh
Zero-point correction 0.344532 Eh
Thermal correction to Energy 0.369002 Eh
Thermal correction to Enthalpy 0.369946 Eh
Thermal correction to Gibbs Free Energy 0.287891 Eh
Sum of electronic and zero-point Energies -1258.310011 Eh
Sum of electronic and thermal Energies -1258.285541 Eh
Sum of electronic and thermal Enthalpies -1258.284597 Eh
Sum of electronic and thermal Free Energies -1258.366652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3416 2.4356 -0.7277 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3830 -127.6043 -131.1487 9.4358 1.3691 5.4641

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