GENERAL INFO

Title: 000255841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9FN2O2
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: -555.126199659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5915 -1.4444 0.8028 3.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0991 -57.7583 -58.0569 4.1953 -12.6177 5.6257

JOB |

Energies

Energy Value Units
SCF Done: -555.126182376 Eh
Zero-point correction 0.147566 Eh
Thermal correction to Energy 0.158420 Eh
Thermal correction to Enthalpy 0.159364 Eh
Thermal correction to Gibbs Free Energy 0.111211 Eh
Sum of electronic and zero-point Energies -554.978616 Eh
Sum of electronic and thermal Energies -554.967762 Eh
Sum of electronic and thermal Enthalpies -554.966818 Eh
Sum of electronic and thermal Free Energies -555.014971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4990 -0.8487 -1.5751 3.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8673 -52.2935 -64.2017 3.6866 -12.3132 -2.2382

Report data Creative Commons License
This HTML file Creative Commons License