GENERAL INFO

Title: 000133077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 1 N 1 O 6
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: -1492.56614146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5621 2.7335 -0.8341 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5639 -195.4597 -181.6796 -30.5533 -5.8129 -3.5200

JOB |

Energies

Energy Value Units
SCF Done: -1492.56602055 Eh
Zero-point correction 0.381286 Eh
Thermal correction to Energy 0.409804 Eh
Thermal correction to Enthalpy 0.410748 Eh
Thermal correction to Gibbs Free Energy 0.319347 Eh
Sum of electronic and zero-point Energies -1492.184735 Eh
Sum of electronic and thermal Energies -1492.156216 Eh
Sum of electronic and thermal Enthalpies -1492.155272 Eh
Sum of electronic and thermal Free Energies -1492.246674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9064 -3.1815 0.9887 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7673 -179.6346 -181.1887 39.5365 4.5320 -1.2516

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