GENERAL INFO

Title: 000213222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N2O2P
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: -1065.26839119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -5.1117 -0.8302 5.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7843 -109.4281 -97.0788 -5.3795 14.0433 -7.4028

JOB |

Energies

Energy Value Units
SCF Done: -1065.26844852 Eh
Zero-point correction 0.229229 Eh
Thermal correction to Energy 0.246116 Eh
Thermal correction to Enthalpy 0.247060 Eh
Thermal correction to Gibbs Free Energy 0.183786 Eh
Sum of electronic and zero-point Energies -1065.039219 Eh
Sum of electronic and thermal Energies -1065.022332 Eh
Sum of electronic and thermal Enthalpies -1065.021388 Eh
Sum of electronic and thermal Free Energies -1065.084663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1630 4.4804 -2.4947 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5972 -104.3952 -103.5777 -7.6662 -10.9686 8.0839

Report data Creative Commons License
This HTML file Creative Commons License