GENERAL INFO

Title: 000069555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 5 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: -881.316478646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9773 1.7706 0.1042 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0909 -88.7478 -71.5488 -5.3654 -4.9760 -0.7860

JOB |

Energies

Energy Value Units
SCF Done: -881.316457468 Eh
Zero-point correction 0.116888 Eh
Thermal correction to Energy 0.130195 Eh
Thermal correction to Enthalpy 0.131139 Eh
Thermal correction to Gibbs Free Energy 0.076470 Eh
Sum of electronic and zero-point Energies -881.199570 Eh
Sum of electronic and thermal Energies -881.186263 Eh
Sum of electronic and thermal Enthalpies -881.185318 Eh
Sum of electronic and thermal Free Energies -881.239987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1375 1.3580 -0.0567 4.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5622 -89.6768 -71.4916 -4.1110 -4.2669 0.8860

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