GENERAL INFO

Title: 000115009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1226.61496133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 6.3095 1.7192 7.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0876 -147.7044 -155.7378 5.6191 0.4842 -3.1301

JOB |

Energies

Energy Value Units
SCF Done: -1226.61495023 Eh
Zero-point correction 0.405368 Eh
Thermal correction to Energy 0.430317 Eh
Thermal correction to Enthalpy 0.431261 Eh
Thermal correction to Gibbs Free Energy 0.350138 Eh
Sum of electronic and zero-point Energies -1226.209582 Eh
Sum of electronic and thermal Energies -1226.184633 Eh
Sum of electronic and thermal Enthalpies -1226.183689 Eh
Sum of electronic and thermal Free Energies -1226.264812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8039 6.0864 2.2716 7.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4440 -147.4348 -156.4127 5.8007 1.2291 -2.5059

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