GENERAL INFO

Title: 000067606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41135
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: -781.034368661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5780 -4.0082 -0.0004 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0365 -66.3391 -73.8824 1.4225 -0.0124 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -781.034370791 Eh
Zero-point correction 0.103165 Eh
Thermal correction to Energy 0.113355 Eh
Thermal correction to Enthalpy 0.114300 Eh
Thermal correction to Gibbs Free Energy 0.066511 Eh
Sum of electronic and zero-point Energies -780.931206 Eh
Sum of electronic and thermal Energies -780.921015 Eh
Sum of electronic and thermal Enthalpies -780.920071 Eh
Sum of electronic and thermal Free Energies -780.967859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 4.0104 0.0006 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1281 -65.7532 -73.8824 1.8418 0.0020 -0.0009

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