GENERAL INFO

Title: 000208933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123161
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: -1124.95713466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5516 -5.1584 -0.5844 8.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8835 -134.6717 -129.9595 -1.5770 0.3116 -1.2697

JOB |

Energies

Energy Value Units
SCF Done: -1124.95709520 Eh
Zero-point correction 0.309733 Eh
Thermal correction to Energy 0.331350 Eh
Thermal correction to Enthalpy 0.332294 Eh
Thermal correction to Gibbs Free Energy 0.257556 Eh
Sum of electronic and zero-point Energies -1124.647362 Eh
Sum of electronic and thermal Energies -1124.625745 Eh
Sum of electronic and thermal Enthalpies -1124.624801 Eh
Sum of electronic and thermal Free Energies -1124.699539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5162 5.2347 -0.0558 8.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1393 -135.2630 -129.7678 -2.3630 -1.2209 0.2925

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