GENERAL INFO

Title: 000069564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41596
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: -780.987936646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9562 -0.0095 0.3131 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6083 -62.5789 -79.6623 0.1297 -2.2362 0.7885

JOB |

Energies

Energy Value Units
SCF Done: -780.987936261 Eh
Zero-point correction 0.101728 Eh
Thermal correction to Energy 0.111375 Eh
Thermal correction to Enthalpy 0.112320 Eh
Thermal correction to Gibbs Free Energy 0.065946 Eh
Sum of electronic and zero-point Energies -780.886208 Eh
Sum of electronic and thermal Energies -780.876561 Eh
Sum of electronic and thermal Enthalpies -780.875617 Eh
Sum of electronic and thermal Free Energies -780.921990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9561 0.0024 -0.3136 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2240 -62.5523 -79.7191 -0.0805 2.3004 0.4091

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