GENERAL INFO

Title: 000291399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23F3N2O6
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: -1596.37792687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2332 6.2289 1.4200 6.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9969 -157.0702 -178.2061 -15.6764 -28.0710 5.3878

JOB |

Energies

Energy Value Units
SCF Done: -1596.37785419 Eh
Zero-point correction 0.404564 Eh
Thermal correction to Energy 0.436193 Eh
Thermal correction to Enthalpy 0.437137 Eh
Thermal correction to Gibbs Free Energy 0.333534 Eh
Sum of electronic and zero-point Energies -1595.973290 Eh
Sum of electronic and thermal Energies -1595.941662 Eh
Sum of electronic and thermal Enthalpies -1595.940717 Eh
Sum of electronic and thermal Free Energies -1596.044320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 -5.4454 2.7689 6.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8101 -150.6233 -172.1637 0.6449 9.9694 -2.1904

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