GENERAL INFO

Title: 000191803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18FN3O5
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: -1068.89068010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7043 3.2423 -0.3560 8.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1131 -124.5357 -123.3102 12.6349 -12.8653 -2.3025

JOB |

Energies

Energy Value Units
SCF Done: -1068.89058229 Eh
Zero-point correction 0.301839 Eh
Thermal correction to Energy 0.321952 Eh
Thermal correction to Enthalpy 0.322896 Eh
Thermal correction to Gibbs Free Energy 0.250818 Eh
Sum of electronic and zero-point Energies -1068.588743 Eh
Sum of electronic and thermal Energies -1068.568630 Eh
Sum of electronic and thermal Enthalpies -1068.567686 Eh
Sum of electronic and thermal Free Energies -1068.639764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6546 3.2426 -0.9406 8.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1230 -125.0387 -121.3096 11.7342 -14.9771 -3.2240

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