GENERAL INFO

Title: 000003356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 F 6 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: -1592.25996218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8849 -2.9952 -1.1891 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5180 -154.0541 -166.7704 5.1833 16.2613 5.8898

JOB |

Energies

Energy Value Units
SCF Done: -1592.25990923 Eh
Zero-point correction 0.360042 Eh
Thermal correction to Energy 0.387409 Eh
Thermal correction to Enthalpy 0.388353 Eh
Thermal correction to Gibbs Free Energy 0.296862 Eh
Sum of electronic and zero-point Energies -1591.899868 Eh
Sum of electronic and thermal Energies -1591.872500 Eh
Sum of electronic and thermal Enthalpies -1591.871556 Eh
Sum of electronic and thermal Free Energies -1591.963047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 3.0348 0.9786 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5002 -150.8056 -164.4637 9.8076 -5.3465 0.4940

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