GENERAL INFO

Title: 000130713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 2 N 4 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: -1301.38156465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3411 2.5108 -0.4813 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4720 -144.7052 -149.2717 -4.7953 -4.4813 -0.3872

JOB |

Energies

Energy Value Units
SCF Done: -1301.38157144 Eh
Zero-point correction 0.336089 Eh
Thermal correction to Energy 0.360141 Eh
Thermal correction to Enthalpy 0.361085 Eh
Thermal correction to Gibbs Free Energy 0.282136 Eh
Sum of electronic and zero-point Energies -1301.045482 Eh
Sum of electronic and thermal Energies -1301.021430 Eh
Sum of electronic and thermal Enthalpies -1301.020486 Eh
Sum of electronic and thermal Free Energies -1301.099436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3432 2.4979 -0.5025 7.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6747 -144.9536 -149.3785 -5.4932 -3.7478 -0.7081

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