GENERAL INFO

Title: 000299679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F6N2O
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: -1245.66544171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0787 -0.3505 -1.6916 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6051 -125.9098 -112.3896 2.7034 -5.2654 -4.7502

JOB |

Energies

Energy Value Units
SCF Done: -1245.66540048 Eh
Zero-point correction 0.208024 Eh
Thermal correction to Energy 0.227237 Eh
Thermal correction to Enthalpy 0.228182 Eh
Thermal correction to Gibbs Free Energy 0.157525 Eh
Sum of electronic and zero-point Energies -1245.457376 Eh
Sum of electronic and thermal Energies -1245.438163 Eh
Sum of electronic and thermal Enthalpies -1245.437219 Eh
Sum of electronic and thermal Free Energies -1245.507876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0982 -0.9835 -1.3638 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4701 -127.1684 -111.1683 -0.0151 -6.5107 1.7966

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