GENERAL INFO

Title: 000244584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6ClF3N2O5
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: -1742.47683951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0777 4.6505 -0.4704 4.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9473 -145.0445 -141.7669 -1.3095 0.7027 -4.4492

JOB |

Energies

Energy Value Units
SCF Done: -1742.47680266 Eh
Zero-point correction 0.177088 Eh
Thermal correction to Energy 0.197856 Eh
Thermal correction to Enthalpy 0.198800 Eh
Thermal correction to Gibbs Free Energy 0.124020 Eh
Sum of electronic and zero-point Energies -1742.299715 Eh
Sum of electronic and thermal Energies -1742.278947 Eh
Sum of electronic and thermal Enthalpies -1742.278003 Eh
Sum of electronic and thermal Free Energies -1742.352783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2611 4.1626 -2.0226 4.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9835 -148.3818 -139.2629 1.5075 2.7107 -2.5234

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