GENERAL INFO

Title: 000281297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F6O3
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: -1399.56425194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 -3.6275 -4.0233 5.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6162 -131.7862 -146.4361 -23.8531 -18.0035 -2.2680

JOB |

Energies

Energy Value Units
SCF Done: -1399.56427955 Eh
Zero-point correction 0.200319 Eh
Thermal correction to Energy 0.221671 Eh
Thermal correction to Enthalpy 0.222615 Eh
Thermal correction to Gibbs Free Energy 0.145484 Eh
Sum of electronic and zero-point Energies -1399.363960 Eh
Sum of electronic and thermal Energies -1399.342609 Eh
Sum of electronic and thermal Enthalpies -1399.341665 Eh
Sum of electronic and thermal Free Energies -1399.418795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 -5.4040 -0.1586 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3929 -145.2845 -136.9445 32.5969 8.9857 3.2405

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