GENERAL INFO

Title: 000144683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 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: -1018.58710086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 -0.1030 0.0735 0.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3785 -87.0329 -89.4047 1.8079 2.6614 2.9987

JOB |

Energies

Energy Value Units
SCF Done: -1018.58713453 Eh
Zero-point correction 0.114201 Eh
Thermal correction to Energy 0.128285 Eh
Thermal correction to Enthalpy 0.129229 Eh
Thermal correction to Gibbs Free Energy 0.070779 Eh
Sum of electronic and zero-point Energies -1018.472934 Eh
Sum of electronic and thermal Energies -1018.458849 Eh
Sum of electronic and thermal Enthalpies -1018.457905 Eh
Sum of electronic and thermal Free Energies -1018.516356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 -0.0971 -0.1495 0.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9334 -85.5049 -91.4035 -4.8514 0.3364 0.0609

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