GENERAL INFO

Title: 000067784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40969
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: -781.034190983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6580 -0.0848 -0.0049 0.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1398 -66.2875 -73.9128 1.7757 0.0295 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -781.034190064 Eh
Zero-point correction 0.103135 Eh
Thermal correction to Energy 0.114230 Eh
Thermal correction to Enthalpy 0.115174 Eh
Thermal correction to Gibbs Free Energy 0.064029 Eh
Sum of electronic and zero-point Energies -780.931055 Eh
Sum of electronic and thermal Energies -780.919960 Eh
Sum of electronic and thermal Enthalpies -780.919016 Eh
Sum of electronic and thermal Free Energies -780.970161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 -0.0881 -0.0046 0.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2431 -66.3104 -73.9128 1.9616 0.0164 0.0027

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