GENERAL INFO

Title: 000055183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 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: -1269.00554525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 0.1691 -1.5556 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5606 -167.2336 -172.4466 4.2635 -8.0250 -14.6112

JOB |

Energies

Energy Value Units
SCF Done: -1269.00555703 Eh
Zero-point correction 0.471498 Eh
Thermal correction to Energy 0.497940 Eh
Thermal correction to Enthalpy 0.498884 Eh
Thermal correction to Gibbs Free Energy 0.411253 Eh
Sum of electronic and zero-point Energies -1268.534060 Eh
Sum of electronic and thermal Energies -1268.507617 Eh
Sum of electronic and thermal Enthalpies -1268.506673 Eh
Sum of electronic and thermal Free Energies -1268.594304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8393 -0.8498 1.5998 1.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4586 -164.8706 -173.1651 2.4453 -1.6097 -16.2292

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