GENERAL INFO

Title: 000276503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177511
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: -1399.58683802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3593 -4.8915 0.7556 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4519 -148.6136 -139.4608 21.3557 -10.3685 -0.2175

JOB |

Energies

Energy Value Units
SCF Done: -1399.58682213 Eh
Zero-point correction 0.200891 Eh
Thermal correction to Energy 0.222092 Eh
Thermal correction to Enthalpy 0.223036 Eh
Thermal correction to Gibbs Free Energy 0.147242 Eh
Sum of electronic and zero-point Energies -1399.385931 Eh
Sum of electronic and thermal Energies -1399.364730 Eh
Sum of electronic and thermal Enthalpies -1399.363786 Eh
Sum of electronic and thermal Free Energies -1399.439580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 -4.9411 0.4344 5.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8199 -148.7196 -139.4482 23.2876 -9.1817 -1.0960

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