GENERAL INFO

Title: 000003229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 F 1 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: -1124.94734616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1629 -4.9960 -0.4305 8.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6707 -135.0827 -133.3772 -3.5742 4.2565 2.0444

JOB |

Energies

Energy Value Units
SCF Done: -1124.94733293 Eh
Zero-point correction 0.310905 Eh
Thermal correction to Energy 0.331785 Eh
Thermal correction to Enthalpy 0.332730 Eh
Thermal correction to Gibbs Free Energy 0.259399 Eh
Sum of electronic and zero-point Energies -1124.636428 Eh
Sum of electronic and thermal Energies -1124.615548 Eh
Sum of electronic and thermal Enthalpies -1124.614603 Eh
Sum of electronic and thermal Free Energies -1124.687934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1650 5.0102 0.1435 8.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9421 -134.9512 -133.5725 3.8225 -4.9524 2.4101

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