GENERAL INFO

Title: 000053672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 F 3 N 1 O 7
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: -2032.64387487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9735 -1.1313 1.7256 3.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4407 -148.7499 -177.8834 9.7714 6.1560 -0.6637

JOB |

Energies

Energy Value Units
SCF Done: -2032.64386506 Eh
Zero-point correction 0.285538 Eh
Thermal correction to Energy 0.314345 Eh
Thermal correction to Enthalpy 0.315289 Eh
Thermal correction to Gibbs Free Energy 0.218001 Eh
Sum of electronic and zero-point Energies -2032.358327 Eh
Sum of electronic and thermal Energies -2032.329520 Eh
Sum of electronic and thermal Enthalpies -2032.328576 Eh
Sum of electronic and thermal Free Energies -2032.425864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7592 1.7432 -1.5650 3.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4708 -148.0424 -177.2006 3.4746 -6.0996 3.2535

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