GENERAL INFO

Title: 000121577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1418.16347954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9265 4.3215 1.7206 4.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6637 -182.9668 -180.8231 -16.1911 7.8324 4.4324

JOB |

Energies

Energy Value Units
SCF Done: -1418.16341743 Eh
Zero-point correction 0.456879 Eh
Thermal correction to Energy 0.485128 Eh
Thermal correction to Enthalpy 0.486072 Eh
Thermal correction to Gibbs Free Energy 0.392849 Eh
Sum of electronic and zero-point Energies -1417.706538 Eh
Sum of electronic and thermal Energies -1417.678289 Eh
Sum of electronic and thermal Enthalpies -1417.677345 Eh
Sum of electronic and thermal Free Energies -1417.770569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 -4.1436 2.0452 4.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1419 -185.1192 -180.4269 -17.5349 -6.5795 -4.4629

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