GENERAL INFO

Title: 000247885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F3N2O3
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: -1134.10194701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6499 -5.5820 1.3613 8.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7448 -133.5951 -108.4892 -14.2683 10.1208 -4.9115

JOB |

Energies

Energy Value Units
SCF Done: -1134.10190415 Eh
Zero-point correction 0.201829 Eh
Thermal correction to Energy 0.220439 Eh
Thermal correction to Enthalpy 0.221383 Eh
Thermal correction to Gibbs Free Energy 0.150587 Eh
Sum of electronic and zero-point Energies -1133.900075 Eh
Sum of electronic and thermal Energies -1133.881465 Eh
Sum of electronic and thermal Enthalpies -1133.880521 Eh
Sum of electronic and thermal Free Energies -1133.951317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2998 -4.7325 1.2408 8.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4186 -135.5543 -112.6321 -10.7179 12.9213 3.8930

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