GENERAL INFO

Title: 000280803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N2O6P
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: -1368.09389361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 -1.3826 1.5416 5.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1016 -123.0550 -135.8887 5.3187 27.5808 1.6306

JOB |

Energies

Energy Value Units
SCF Done: -1368.09385460 Eh
Zero-point correction 0.285148 Eh
Thermal correction to Energy 0.307855 Eh
Thermal correction to Enthalpy 0.308799 Eh
Thermal correction to Gibbs Free Energy 0.229545 Eh
Sum of electronic and zero-point Energies -1367.808707 Eh
Sum of electronic and thermal Energies -1367.786000 Eh
Sum of electronic and thermal Enthalpies -1367.785055 Eh
Sum of electronic and thermal Free Energies -1367.864310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6338 0.2865 2.2926 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8136 -121.3416 -132.3361 12.3926 -21.3006 1.5805

Report data Creative Commons License
This HTML file Creative Commons License