GENERAL INFO

Title: 000067567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41171
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: -733.662360190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6695 0.0000 0.0044 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1431 -67.8864 -63.9862 0.0002 0.0122 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -733.662360192 Eh
Zero-point correction 0.074420 Eh
Thermal correction to Energy 0.083354 Eh
Thermal correction to Enthalpy 0.084298 Eh
Thermal correction to Gibbs Free Energy 0.039814 Eh
Sum of electronic and zero-point Energies -733.587941 Eh
Sum of electronic and thermal Energies -733.579007 Eh
Sum of electronic and thermal Enthalpies -733.578062 Eh
Sum of electronic and thermal Free Energies -733.622546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6695 -0.0001 0.0044 4.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0022 -67.8864 -63.9862 0.0004 -0.0122 0.0032

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