GENERAL INFO

Title: 000193079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 3 N 3 O 2
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: -1505.58228331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6481 -0.2351 -0.2030 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2808 -175.9510 -177.1733 20.9796 15.8411 3.2752

JOB |

Energies

Energy Value Units
SCF Done: -1505.58226195 Eh
Zero-point correction 0.476413 Eh
Thermal correction to Energy 0.505401 Eh
Thermal correction to Enthalpy 0.506345 Eh
Thermal correction to Gibbs Free Energy 0.411370 Eh
Sum of electronic and zero-point Energies -1505.105849 Eh
Sum of electronic and thermal Energies -1505.076861 Eh
Sum of electronic and thermal Enthalpies -1505.075917 Eh
Sum of electronic and thermal Free Energies -1505.170892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6389 0.4250 -0.0504 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2947 -177.6024 -176.2662 22.6057 -14.1656 -3.3844

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