GENERAL INFO

Title: 000276257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12F6N2O3
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: -1625.58092307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4446 4.7512 0.0027 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2474 -149.3371 -167.8535 43.7858 1.5993 -0.8288

JOB |

Energies

Energy Value Units
SCF Done: -1625.58092448 Eh
Zero-point correction 0.275179 Eh
Thermal correction to Energy 0.301081 Eh
Thermal correction to Enthalpy 0.302025 Eh
Thermal correction to Gibbs Free Energy 0.214766 Eh
Sum of electronic and zero-point Energies -1625.305746 Eh
Sum of electronic and thermal Energies -1625.279843 Eh
Sum of electronic and thermal Enthalpies -1625.278899 Eh
Sum of electronic and thermal Free Energies -1625.366159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3695 4.7891 -0.0334 5.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8778 -147.0469 -167.8099 42.7764 0.2723 0.0271

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