GENERAL INFO

Title: 000032380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 F 1 N 2 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: -1288.85840126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9068 -2.3413 3.2799 4.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4430 -161.5021 -167.1244 7.6749 18.9768 -8.2107

JOB |

Energies

Energy Value Units
SCF Done: -1288.85834946 Eh
Zero-point correction 0.457940 Eh
Thermal correction to Energy 0.485378 Eh
Thermal correction to Enthalpy 0.486323 Eh
Thermal correction to Gibbs Free Energy 0.395561 Eh
Sum of electronic and zero-point Energies -1288.400409 Eh
Sum of electronic and thermal Energies -1288.372971 Eh
Sum of electronic and thermal Enthalpies -1288.372027 Eh
Sum of electronic and thermal Free Energies -1288.462788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 2.7889 3.1455 4.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0133 -159.3689 -169.5787 4.8546 -20.1507 6.7412

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