GENERAL INFO

Title: 000266894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19FN4O7
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: -1502.84212329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9066 -3.3436 -1.0155 5.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8662 -174.2422 -164.7240 -12.7520 17.1801 -10.5802

JOB |

Energies

Energy Value Units
SCF Done: -1502.84207564 Eh
Zero-point correction 0.354204 Eh
Thermal correction to Energy 0.381846 Eh
Thermal correction to Enthalpy 0.382790 Eh
Thermal correction to Gibbs Free Energy 0.291478 Eh
Sum of electronic and zero-point Energies -1502.487872 Eh
Sum of electronic and thermal Energies -1502.460230 Eh
Sum of electronic and thermal Enthalpies -1502.459285 Eh
Sum of electronic and thermal Free Energies -1502.550598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2739 -0.2576 3.0248 5.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5907 -153.8655 -180.0249 18.1884 -2.4692 -4.1348

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