GENERAL INFO

Title: 000004552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 6 N 2 O 2
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: -1433.89146656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6194 -3.6929 2.7575 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5797 -143.5655 -139.6528 2.7689 -21.5716 -4.7492

JOB |

Energies

Energy Value Units
SCF Done: -1433.89145479 Eh
Zero-point correction 0.209278 Eh
Thermal correction to Energy 0.229580 Eh
Thermal correction to Enthalpy 0.230524 Eh
Thermal correction to Gibbs Free Energy 0.158214 Eh
Sum of electronic and zero-point Energies -1433.682177 Eh
Sum of electronic and thermal Energies -1433.661875 Eh
Sum of electronic and thermal Enthalpies -1433.660931 Eh
Sum of electronic and thermal Free Energies -1433.733241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2602 3.8279 -2.8880 5.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5273 -142.8241 -136.8045 -1.9116 20.0379 -6.2556

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