GENERAL INFO

Title: 000262954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6F8O2
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: -1484.62037182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7567 0.0000 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7309 -134.2401 -151.1527 -0.0002 -11.8357 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1484.62035352 Eh
Zero-point correction 0.173986 Eh
Thermal correction to Energy 0.195003 Eh
Thermal correction to Enthalpy 0.195947 Eh
Thermal correction to Gibbs Free Energy 0.124432 Eh
Sum of electronic and zero-point Energies -1484.446367 Eh
Sum of electronic and thermal Energies -1484.425351 Eh
Sum of electronic and thermal Enthalpies -1484.424406 Eh
Sum of electronic and thermal Free Energies -1484.495921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.7569 1.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4041 -149.4812 -134.8742 15.5952 -0.0002 0.0000

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