GENERAL INFO

Title: 000124846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 3 N 4 O 1
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: -1331.17785718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2470 0.2701 -5.6376 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7396 -157.5057 -153.6606 8.9450 8.6494 -12.2203

JOB |

Energies

Energy Value Units
SCF Done: -1331.17776794 Eh
Zero-point correction 0.418253 Eh
Thermal correction to Energy 0.446072 Eh
Thermal correction to Enthalpy 0.447016 Eh
Thermal correction to Gibbs Free Energy 0.351004 Eh
Sum of electronic and zero-point Energies -1330.759514 Eh
Sum of electronic and thermal Energies -1330.731696 Eh
Sum of electronic and thermal Enthalpies -1330.730752 Eh
Sum of electronic and thermal Free Energies -1330.826764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 0.6873 5.6093 6.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.5140 -161.7586 -148.3721 -11.7204 -6.5296 -10.5970

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