GENERAL INFO

Title: 000297552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2F4O4
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: -1005.23025816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1193 0.0002 1.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3629 -109.1726 -84.1556 -0.0015 -0.5785 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1005.23025899 Eh
Zero-point correction 0.091895 Eh
Thermal correction to Energy 0.104215 Eh
Thermal correction to Enthalpy 0.105159 Eh
Thermal correction to Gibbs Free Energy 0.052969 Eh
Sum of electronic and zero-point Energies -1005.138364 Eh
Sum of electronic and thermal Energies -1005.126044 Eh
Sum of electronic and thermal Enthalpies -1005.125100 Eh
Sum of electronic and thermal Free Energies -1005.177290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1193 0.0001 1.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3386 -109.2197 -84.1800 0.0000 0.0011 0.0006

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