GENERAL INFO

Title: 000182707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 1 N 3 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: -1227.59026674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4716 -0.3378 -1.7938 1.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6608 -151.8371 -162.0485 7.7897 2.8196 -6.3344

JOB |

Energies

Energy Value Units
SCF Done: -1227.59023594 Eh
Zero-point correction 0.410566 Eh
Thermal correction to Energy 0.437116 Eh
Thermal correction to Enthalpy 0.438060 Eh
Thermal correction to Gibbs Free Energy 0.351051 Eh
Sum of electronic and zero-point Energies -1227.179670 Eh
Sum of electronic and thermal Energies -1227.153120 Eh
Sum of electronic and thermal Enthalpies -1227.152176 Eh
Sum of electronic and thermal Free Energies -1227.239185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4673 -1.7815 0.4008 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8853 -161.9523 -152.9755 2.4918 -8.8758 6.4289

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