GENERAL INFO

Title: 000280587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22F2N2O6
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: -1457.95020858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4648 -3.4612 7.9389 10.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0912 -149.3321 -164.3844 -4.7315 0.9634 4.6172

JOB |

Energies

Energy Value Units
SCF Done: -1457.95021646 Eh
Zero-point correction 0.384136 Eh
Thermal correction to Energy 0.413945 Eh
Thermal correction to Enthalpy 0.414889 Eh
Thermal correction to Gibbs Free Energy 0.318563 Eh
Sum of electronic and zero-point Energies -1457.566080 Eh
Sum of electronic and thermal Energies -1457.536272 Eh
Sum of electronic and thermal Enthalpies -1457.535328 Eh
Sum of electronic and thermal Free Energies -1457.631653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7795 5.9588 2.9746 10.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4392 -161.0581 -152.0460 13.5880 1.9823 -7.3212

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