GENERAL INFO

Title: 000293560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6O2
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: -1210.25022079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9850 -1.0374 0.0627 7.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3676 -116.3015 -116.1003 -2.6135 -7.4037 -1.4909

JOB |

Energies

Energy Value Units
SCF Done: -1210.25022114 Eh
Zero-point correction 0.177900 Eh
Thermal correction to Energy 0.196899 Eh
Thermal correction to Enthalpy 0.197843 Eh
Thermal correction to Gibbs Free Energy 0.128273 Eh
Sum of electronic and zero-point Energies -1210.072321 Eh
Sum of electronic and thermal Energies -1210.053322 Eh
Sum of electronic and thermal Enthalpies -1210.052378 Eh
Sum of electronic and thermal Free Energies -1210.121949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8342 -1.2909 -1.2219 7.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3739 -116.9695 -115.6381 6.9020 -3.4637 0.6505

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