GENERAL INFO

Title: 000124804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 1 N 3 O 5 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: -1446.17785554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 -3.3644 -2.7033 5.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4264 -143.7617 -137.6470 12.3597 -45.0941 -1.8814

JOB |

Energies

Energy Value Units
SCF Done: -1446.17778012 Eh
Zero-point correction 0.268411 Eh
Thermal correction to Energy 0.290389 Eh
Thermal correction to Enthalpy 0.291333 Eh
Thermal correction to Gibbs Free Energy 0.212744 Eh
Sum of electronic and zero-point Energies -1445.909369 Eh
Sum of electronic and thermal Energies -1445.887391 Eh
Sum of electronic and thermal Enthalpies -1445.886447 Eh
Sum of electronic and thermal Free Energies -1445.965036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3147 -3.9783 1.1038 5.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8066 -138.9513 -135.7901 -26.0096 -32.9771 8.2162

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