GENERAL INFO

Title: 000051451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 F 4 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: -1582.99402079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0578 1.4618 -0.6362 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0666 -193.2263 -181.8932 41.1957 -6.0192 -5.6376

JOB |

Energies

Energy Value Units
SCF Done: -1582.99397659 Eh
Zero-point correction 0.381959 Eh
Thermal correction to Energy 0.409564 Eh
Thermal correction to Enthalpy 0.410508 Eh
Thermal correction to Gibbs Free Energy 0.317805 Eh
Sum of electronic and zero-point Energies -1582.612017 Eh
Sum of electronic and thermal Energies -1582.584412 Eh
Sum of electronic and thermal Enthalpies -1582.583468 Eh
Sum of electronic and thermal Free Energies -1582.676172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1692 -1.4529 -0.6358 1.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7823 -199.4887 -182.0014 43.9573 6.8992 4.7328

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