GENERAL INFO

Title: 000069723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 4 O 1
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: -781.002514237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8090 3.0040 -0.5444 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9973 -71.2841 -73.9557 4.4639 -0.5116 -0.5582

JOB |

Energies

Energy Value Units
SCF Done: -781.002505613 Eh
Zero-point correction 0.102681 Eh
Thermal correction to Energy 0.113732 Eh
Thermal correction to Enthalpy 0.114676 Eh
Thermal correction to Gibbs Free Energy 0.064598 Eh
Sum of electronic and zero-point Energies -780.899824 Eh
Sum of electronic and thermal Energies -780.888774 Eh
Sum of electronic and thermal Enthalpies -780.887829 Eh
Sum of electronic and thermal Free Energies -780.937907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7214 3.1314 -0.0057 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6886 -70.9416 -74.0557 4.5781 0.0018 -0.0169

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