GENERAL INFO

Title: 000132332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1416.89277997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1258 0.1065 -4.6128 5.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9317 -181.8742 -190.1464 -4.8075 27.3689 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1416.89269343 Eh
Zero-point correction 0.430676 Eh
Thermal correction to Energy 0.458830 Eh
Thermal correction to Enthalpy 0.459774 Eh
Thermal correction to Gibbs Free Energy 0.368513 Eh
Sum of electronic and zero-point Energies -1416.462017 Eh
Sum of electronic and thermal Energies -1416.433863 Eh
Sum of electronic and thermal Enthalpies -1416.432919 Eh
Sum of electronic and thermal Free Energies -1416.524181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1770 0.3231 -4.5789 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9941 -182.0168 -189.3606 -1.5366 -27.6515 0.4377

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