GENERAL INFO

Title: 000197564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 F 1 N 5 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: -1258.76244328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4039 -3.6369 -0.4160 6.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8644 -142.4621 -150.4649 -1.5503 1.5344 -0.3887

JOB |

Energies

Energy Value Units
SCF Done: -1258.76247471 Eh
Zero-point correction 0.382102 Eh
Thermal correction to Energy 0.407307 Eh
Thermal correction to Enthalpy 0.408251 Eh
Thermal correction to Gibbs Free Energy 0.327368 Eh
Sum of electronic and zero-point Energies -1258.380373 Eh
Sum of electronic and thermal Energies -1258.355168 Eh
Sum of electronic and thermal Enthalpies -1258.354223 Eh
Sum of electronic and thermal Free Energies -1258.435106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3695 3.7018 -0.2676 6.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8006 -142.7472 -150.3195 -2.0818 -1.5783 0.7683

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