GENERAL INFO

Title: 000219097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20FN5O4
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: -1370.64099658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8267 5.1076 -0.3428 7.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1892 -163.5089 -160.1301 -17.3761 -3.4453 -5.9169

JOB |

Energies

Energy Value Units
SCF Done: -1370.64100090 Eh
Zero-point correction 0.366375 Eh
Thermal correction to Energy 0.393633 Eh
Thermal correction to Enthalpy 0.394577 Eh
Thermal correction to Gibbs Free Energy 0.305879 Eh
Sum of electronic and zero-point Energies -1370.274626 Eh
Sum of electronic and thermal Energies -1370.247368 Eh
Sum of electronic and thermal Enthalpies -1370.246424 Eh
Sum of electronic and thermal Free Energies -1370.335122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7442 5.1915 0.4586 7.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8762 -164.3542 -159.8600 18.1513 -2.8098 5.8415

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