GENERAL INFO

Title: 000069871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 3 N 1 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: -733.661219125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5692 -3.1347 -0.0007 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7856 -65.1009 -63.9168 2.2871 0.0007 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -733.661212376 Eh
Zero-point correction 0.074738 Eh
Thermal correction to Energy 0.084643 Eh
Thermal correction to Enthalpy 0.085587 Eh
Thermal correction to Gibbs Free Energy 0.037111 Eh
Sum of electronic and zero-point Energies -733.586474 Eh
Sum of electronic and thermal Energies -733.576569 Eh
Sum of electronic and thermal Enthalpies -733.575625 Eh
Sum of electronic and thermal Free Energies -733.624102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4955 -3.1936 0.0007 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9915 -64.7542 -63.9169 -1.8774 0.0004 -0.0028

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