GENERAL INFO

Title: 000120983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 F 1 N 3 O 3
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: -1457.37806784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 -0.5936 -1.7017 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7382 -196.8791 -182.8872 -6.7856 3.4218 1.8731

JOB |

Energies

Energy Value Units
SCF Done: -1457.37802524 Eh
Zero-point correction 0.484891 Eh
Thermal correction to Energy 0.514355 Eh
Thermal correction to Enthalpy 0.515299 Eh
Thermal correction to Gibbs Free Energy 0.418697 Eh
Sum of electronic and zero-point Energies -1456.893135 Eh
Sum of electronic and thermal Energies -1456.863670 Eh
Sum of electronic and thermal Enthalpies -1456.862726 Eh
Sum of electronic and thermal Free Energies -1456.959328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 -0.5498 1.7204 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9814 -197.9134 -182.7080 7.6137 2.6759 -1.3806

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