GENERAL INFO

Title: 000206448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28FN3O
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: -1307.07265617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2252 2.3307 2.6139 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4276 -179.9993 -177.6646 -0.8758 -2.3931 7.4343

JOB |

Energies

Energy Value Units
SCF Done: -1307.07271248 Eh
Zero-point correction 0.478608 Eh
Thermal correction to Energy 0.505008 Eh
Thermal correction to Enthalpy 0.505952 Eh
Thermal correction to Gibbs Free Energy 0.418880 Eh
Sum of electronic and zero-point Energies -1306.594105 Eh
Sum of electronic and thermal Energies -1306.567705 Eh
Sum of electronic and thermal Enthalpies -1306.566761 Eh
Sum of electronic and thermal Free Energies -1306.653832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3735 -1.7570 2.8639 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7765 -180.7881 -176.8341 1.8220 3.9143 -6.5775

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