GENERAL INFO

Title: 000050310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1249.61468333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3934 -0.0558 2.6341 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7999 -177.3634 -156.3969 -5.0779 0.2015 -4.4353

JOB |

Energies

Energy Value Units
SCF Done: -1249.61467730 Eh
Zero-point correction 0.430519 Eh
Thermal correction to Energy 0.456169 Eh
Thermal correction to Enthalpy 0.457113 Eh
Thermal correction to Gibbs Free Energy 0.369526 Eh
Sum of electronic and zero-point Energies -1249.184159 Eh
Sum of electronic and thermal Energies -1249.158508 Eh
Sum of electronic and thermal Enthalpies -1249.157564 Eh
Sum of electronic and thermal Free Energies -1249.245151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3931 -0.1057 -2.6328 2.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9805 -177.1443 -156.7913 4.9734 -0.0661 4.7779

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