GENERAL INFO

Title: 000274223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14FN2O3P
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: -1164.62826514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4408 -5.5913 -1.2608 7.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5595 -122.5872 -97.7396 13.1652 -6.1244 0.7518

JOB |

Energies

Energy Value Units
SCF Done: -1164.62832508 Eh
Zero-point correction 0.236689 Eh
Thermal correction to Energy 0.253831 Eh
Thermal correction to Enthalpy 0.254775 Eh
Thermal correction to Gibbs Free Energy 0.191348 Eh
Sum of electronic and zero-point Energies -1164.391636 Eh
Sum of electronic and thermal Energies -1164.374494 Eh
Sum of electronic and thermal Enthalpies -1164.373550 Eh
Sum of electronic and thermal Free Energies -1164.436977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4341 -5.2928 2.2124 7.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6265 -121.8997 -98.2896 -13.2690 -4.4174 2.8137

Report data Creative Commons License
This HTML file Creative Commons License