GENERAL INFO

Title: 000069748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 6 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: -1019.77161339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5499 0.8776 -1.1533 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7650 -94.6445 -85.3591 1.2033 0.5073 3.2418

JOB |

Energies

Energy Value Units
SCF Done: -1019.77161544 Eh
Zero-point correction 0.135960 Eh
Thermal correction to Energy 0.150530 Eh
Thermal correction to Enthalpy 0.151474 Eh
Thermal correction to Gibbs Free Energy 0.093653 Eh
Sum of electronic and zero-point Energies -1019.635655 Eh
Sum of electronic and thermal Energies -1019.621086 Eh
Sum of electronic and thermal Enthalpies -1019.620141 Eh
Sum of electronic and thermal Free Energies -1019.677963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5165 -0.9843 -1.1971 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3955 -94.5501 -85.5137 0.8182 -0.7729 -3.4642

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