GENERAL INFO

Title: 000156394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1340.86052254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5647 -0.4467 2.6496 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9688 -171.9772 -166.1262 26.7753 -0.8146 -3.0491

JOB |

Energies

Energy Value Units
SCF Done: -1340.86053588 Eh
Zero-point correction 0.425398 Eh
Thermal correction to Energy 0.451099 Eh
Thermal correction to Enthalpy 0.452043 Eh
Thermal correction to Gibbs Free Energy 0.365748 Eh
Sum of electronic and zero-point Energies -1340.435138 Eh
Sum of electronic and thermal Energies -1340.409437 Eh
Sum of electronic and thermal Enthalpies -1340.408493 Eh
Sum of electronic and thermal Free Energies -1340.494788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5634 -0.4032 2.6597 7.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0091 -171.5123 -166.3158 27.0984 -0.5463 -2.9135

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