GENERAL INFO

Title: 000075351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -742.902298253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0997 0.3962 -0.6850 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4808 -75.5962 -64.8622 -9.9477 -1.5583 1.9531

JOB |

Energies

Energy Value Units
SCF Done: -742.902318957 Eh
Zero-point correction 0.096601 Eh
Thermal correction to Energy 0.107664 Eh
Thermal correction to Enthalpy 0.108609 Eh
Thermal correction to Gibbs Free Energy 0.059106 Eh
Sum of electronic and zero-point Energies -742.805718 Eh
Sum of electronic and thermal Energies -742.794655 Eh
Sum of electronic and thermal Enthalpies -742.793710 Eh
Sum of electronic and thermal Free Energies -742.843213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 0.5075 0.4392 2.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3200 -76.5036 -65.2104 9.2334 -1.0672 -0.5779

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