GENERAL INFO

Title: 000280820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18NO4P
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: -1201.88707990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0014 -1.3788 -3.1289 5.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1908 -107.7253 -121.3837 -0.3120 -12.7734 -0.4556

JOB |

Energies

Energy Value Units
SCF Done: -1201.88699593 Eh
Zero-point correction 0.287859 Eh
Thermal correction to Energy 0.310804 Eh
Thermal correction to Enthalpy 0.311748 Eh
Thermal correction to Gibbs Free Energy 0.229807 Eh
Sum of electronic and zero-point Energies -1201.599137 Eh
Sum of electronic and thermal Energies -1201.576192 Eh
Sum of electronic and thermal Enthalpies -1201.575248 Eh
Sum of electronic and thermal Free Energies -1201.657189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9023 -1.1020 3.3565 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0993 -108.3599 -119.9645 5.4138 -8.7847 2.2494

Report data Creative Commons License
This HTML file Creative Commons License