GENERAL INFO

Title: 000294104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F6NO4
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: -1453.85195458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 6.7951 -0.9490 7.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0899 -132.9167 -138.6405 10.5232 -1.7689 -0.1898

JOB |

Energies

Energy Value Units
SCF Done: -1453.85193904 Eh
Zero-point correction 0.210473 Eh
Thermal correction to Energy 0.231433 Eh
Thermal correction to Enthalpy 0.232377 Eh
Thermal correction to Gibbs Free Energy 0.159446 Eh
Sum of electronic and zero-point Energies -1453.641466 Eh
Sum of electronic and thermal Energies -1453.620506 Eh
Sum of electronic and thermal Enthalpies -1453.619562 Eh
Sum of electronic and thermal Free Energies -1453.692494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 6.8078 0.7482 7.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1682 -132.7866 -138.5768 -12.4251 -0.8267 0.3485

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