GENERAL INFO

Title: 000069573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -756.979949888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 1.2495 -0.1389 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7445 -64.9915 -75.6061 -5.4287 0.7331 -1.0887

JOB |

Energies

Energy Value Units
SCF Done: -756.979957235 Eh
Zero-point correction 0.114189 Eh
Thermal correction to Energy 0.125468 Eh
Thermal correction to Enthalpy 0.126413 Eh
Thermal correction to Gibbs Free Energy 0.075419 Eh
Sum of electronic and zero-point Energies -756.865768 Eh
Sum of electronic and thermal Energies -756.854489 Eh
Sum of electronic and thermal Enthalpies -756.853545 Eh
Sum of electronic and thermal Free Energies -756.904538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4177 -1.2520 -0.0014 1.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0234 -64.8169 -75.7159 5.2821 0.0076 0.0081

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