GENERAL INFO

Title: 000270234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15FN4O3
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: -1085.75136676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3050 0.0557 1.5067 5.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1494 -136.0725 -123.8482 7.9836 16.3467 -5.7430

JOB |

Energies

Energy Value Units
SCF Done: -1085.75137372 Eh
Zero-point correction 0.283642 Eh
Thermal correction to Energy 0.303874 Eh
Thermal correction to Enthalpy 0.304819 Eh
Thermal correction to Gibbs Free Energy 0.230611 Eh
Sum of electronic and zero-point Energies -1085.467731 Eh
Sum of electronic and thermal Energies -1085.447499 Eh
Sum of electronic and thermal Enthalpies -1085.446555 Eh
Sum of electronic and thermal Free Energies -1085.520762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2852 0.0866 1.5726 5.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9685 -135.6137 -124.9529 7.1697 16.9816 -7.0101

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