GENERAL INFO

Title: 000066003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 2 N 2 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: -1347.78246055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1451 -1.0341 -3.4305 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8211 -181.0672 -157.0584 -9.8365 -5.0232 0.1902

JOB |

Energies

Energy Value Units
SCF Done: -1347.78256917 Eh
Zero-point correction 0.413517 Eh
Thermal correction to Energy 0.439204 Eh
Thermal correction to Enthalpy 0.440148 Eh
Thermal correction to Gibbs Free Energy 0.353507 Eh
Sum of electronic and zero-point Energies -1347.369053 Eh
Sum of electronic and thermal Energies -1347.343365 Eh
Sum of electronic and thermal Enthalpies -1347.342421 Eh
Sum of electronic and thermal Free Energies -1347.429062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0414 0.7260 3.5695 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4926 -180.0345 -157.0075 9.3807 5.2291 -1.9857

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