GENERAL INFO

Title: 000123587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 6 O 2
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: -1133.01804056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7038 -0.8271 1.6435 5.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4595 -116.9133 -102.6351 1.2627 -2.5384 2.7677

JOB |

Energies

Energy Value Units
SCF Done: -1133.01799483 Eh
Zero-point correction 0.146067 Eh
Thermal correction to Energy 0.162837 Eh
Thermal correction to Enthalpy 0.163781 Eh
Thermal correction to Gibbs Free Energy 0.095929 Eh
Sum of electronic and zero-point Energies -1132.871928 Eh
Sum of electronic and thermal Energies -1132.855158 Eh
Sum of electronic and thermal Enthalpies -1132.854213 Eh
Sum of electronic and thermal Free Energies -1132.922065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9603 -2.8562 1.2922 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7784 -111.2657 -102.5159 11.3685 -2.2802 0.7097

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