GENERAL INFO

Title: 000194567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 9 P 1
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: -1539.55207098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3214 -3.2910 1.3985 3.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6865 -173.0292 -130.5799 10.6385 -5.8456 -3.2047

JOB |

Energies

Energy Value Units
SCF Done: -1539.55196710 Eh
Zero-point correction 0.307785 Eh
Thermal correction to Energy 0.332020 Eh
Thermal correction to Enthalpy 0.332964 Eh
Thermal correction to Gibbs Free Energy 0.252240 Eh
Sum of electronic and zero-point Energies -1539.244182 Eh
Sum of electronic and thermal Energies -1539.219947 Eh
Sum of electronic and thermal Enthalpies -1539.219003 Eh
Sum of electronic and thermal Free Energies -1539.299727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -3.0850 -1.8369 3.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1872 -167.2828 -131.7038 -23.6660 -4.9010 -3.6751

Report data Creative Commons License
This HTML file Creative Commons License