GENERAL INFO

Title: 000214913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21F3N4O
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: -1328.73753143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2892 -4.9309 1.6559 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1901 -154.7561 -162.1119 11.7769 0.3580 2.3715

JOB |

Energies

Energy Value Units
SCF Done: -1328.73749295 Eh
Zero-point correction 0.372998 Eh
Thermal correction to Energy 0.398761 Eh
Thermal correction to Enthalpy 0.399706 Eh
Thermal correction to Gibbs Free Energy 0.312492 Eh
Sum of electronic and zero-point Energies -1328.364495 Eh
Sum of electronic and thermal Energies -1328.338731 Eh
Sum of electronic and thermal Enthalpies -1328.337787 Eh
Sum of electronic and thermal Free Energies -1328.425001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1729 5.2370 -0.6105 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4366 -154.6939 -161.2712 -11.6115 -0.2035 1.5044

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