GENERAL INFO

Title: 000265428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O5P
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: -1253.73022040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7075 8.7663 1.4481 9.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5260 -121.9459 -123.2876 -15.5687 -3.8611 -1.4154

JOB |

Energies

Energy Value Units
SCF Done: -1253.73026595 Eh
Zero-point correction 0.258084 Eh
Thermal correction to Energy 0.276970 Eh
Thermal correction to Enthalpy 0.277914 Eh
Thermal correction to Gibbs Free Energy 0.208436 Eh
Sum of electronic and zero-point Energies -1253.472182 Eh
Sum of electronic and thermal Energies -1253.453296 Eh
Sum of electronic and thermal Enthalpies -1253.452352 Eh
Sum of electronic and thermal Free Energies -1253.521830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 8.5348 2.4418 9.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7872 -119.7677 -122.9281 15.5894 3.1911 0.0610

Report data Creative Commons License
This HTML file Creative Commons License