GENERAL INFO

Title: 000068663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 3 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: -1267.81946049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1524 0.4181 0.5897 1.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5821 -180.2869 -154.1941 -4.5713 -13.0233 7.3140

JOB |

Energies

Energy Value Units
SCF Done: -1267.81939385 Eh
Zero-point correction 0.450535 Eh
Thermal correction to Energy 0.475566 Eh
Thermal correction to Enthalpy 0.476510 Eh
Thermal correction to Gibbs Free Energy 0.392352 Eh
Sum of electronic and zero-point Energies -1267.368859 Eh
Sum of electronic and thermal Energies -1267.343828 Eh
Sum of electronic and thermal Enthalpies -1267.342884 Eh
Sum of electronic and thermal Free Energies -1267.427042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 0.3539 0.6241 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2245 -181.5791 -153.0927 -3.0258 -13.8284 4.1815

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