GENERAL INFO

Title: 000113523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 2 N 3 O 3
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: -1208.05350762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0035 -5.9164 -0.2432 8.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3353 -141.4909 -136.0864 -0.3629 5.4745 -2.2896

JOB |

Energies

Energy Value Units
SCF Done: -1208.05351719 Eh
Zero-point correction 0.314381 Eh
Thermal correction to Energy 0.336305 Eh
Thermal correction to Enthalpy 0.337250 Eh
Thermal correction to Gibbs Free Energy 0.261832 Eh
Sum of electronic and zero-point Energies -1207.739136 Eh
Sum of electronic and thermal Energies -1207.717212 Eh
Sum of electronic and thermal Enthalpies -1207.716268 Eh
Sum of electronic and thermal Free Energies -1207.791685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0391 5.8734 0.3682 8.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5879 -141.7289 -136.0435 1.1395 -5.4471 -2.3500

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