GENERAL INFO

Title: 000251011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3N2O2
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: -867.614138561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2349 0.4368 0.0824 8.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4986 -86.8659 -87.0441 -12.4066 -1.1597 0.0923

JOB |

Energies

Energy Value Units
SCF Done: -867.614177467 Eh
Zero-point correction 0.148817 Eh
Thermal correction to Energy 0.161572 Eh
Thermal correction to Enthalpy 0.162516 Eh
Thermal correction to Gibbs Free Energy 0.109951 Eh
Sum of electronic and zero-point Energies -867.465360 Eh
Sum of electronic and thermal Energies -867.452606 Eh
Sum of electronic and thermal Enthalpies -867.451661 Eh
Sum of electronic and thermal Free Energies -867.504226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1791 -1.0509 -0.0172 8.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1677 -82.4438 -87.0703 -12.1952 0.1038 -0.0490

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