GENERAL INFO

Title: 000128737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 3 N 5
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: -1307.63627103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2319 3.3763 -1.0950 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6976 -156.4114 -155.7754 12.9742 -4.6410 -3.7889

JOB |

Energies

Energy Value Units
SCF Done: -1307.63620462 Eh
Zero-point correction 0.363544 Eh
Thermal correction to Energy 0.388261 Eh
Thermal correction to Enthalpy 0.389205 Eh
Thermal correction to Gibbs Free Energy 0.302855 Eh
Sum of electronic and zero-point Energies -1307.272661 Eh
Sum of electronic and thermal Energies -1307.247944 Eh
Sum of electronic and thermal Enthalpies -1307.247000 Eh
Sum of electronic and thermal Free Energies -1307.333349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2707 3.4928 -0.4751 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1993 -152.8342 -158.9750 -12.0333 2.2573 3.1770

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