GENERAL INFO

Title: 000254240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N2O5P
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: -1370.28440895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5509 -0.9773 6.4585 7.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5886 -129.8374 -139.7359 6.8576 12.2342 -3.1960

JOB |

Energies

Energy Value Units
SCF Done: -1370.28442689 Eh
Zero-point correction 0.315629 Eh
Thermal correction to Energy 0.340350 Eh
Thermal correction to Enthalpy 0.341294 Eh
Thermal correction to Gibbs Free Energy 0.253897 Eh
Sum of electronic and zero-point Energies -1369.968798 Eh
Sum of electronic and thermal Energies -1369.944077 Eh
Sum of electronic and thermal Enthalpies -1369.943133 Eh
Sum of electronic and thermal Free Energies -1370.030529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5381 3.1282 5.7426 7.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6893 -129.6968 -140.6533 7.5055 -14.9501 -0.0790

Report data Creative Commons License
This HTML file Creative Commons License