GENERAL INFO

Title: 000076742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 6 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: -1314.06514926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2125 0.0968 1.0732 8.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7416 -110.5469 -128.8378 -1.0179 -3.8135 0.2294

JOB |

Energies

Energy Value Units
SCF Done: -1314.06523250 Eh
Zero-point correction 0.291711 Eh
Thermal correction to Energy 0.314376 Eh
Thermal correction to Enthalpy 0.315320 Eh
Thermal correction to Gibbs Free Energy 0.235962 Eh
Sum of electronic and zero-point Energies -1313.773521 Eh
Sum of electronic and thermal Energies -1313.750857 Eh
Sum of electronic and thermal Enthalpies -1313.749912 Eh
Sum of electronic and thermal Free Energies -1313.829270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2039 -0.4166 -1.0682 8.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2935 -110.5872 -128.7280 -1.6928 -3.6439 0.2164

Report data Creative Commons License
This HTML file Creative Commons License