GENERAL INFO

Title: 000275211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F3N2O5
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: -1283.11391283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9936 -1.2375 -4.6523 6.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1579 -148.0254 -128.1462 5.6698 13.5753 -3.7679

JOB |

Energies

Energy Value Units
SCF Done: -1283.11390254 Eh
Zero-point correction 0.187010 Eh
Thermal correction to Energy 0.206494 Eh
Thermal correction to Enthalpy 0.207438 Eh
Thermal correction to Gibbs Free Energy 0.135653 Eh
Sum of electronic and zero-point Energies -1282.926892 Eh
Sum of electronic and thermal Energies -1282.907409 Eh
Sum of electronic and thermal Enthalpies -1282.906465 Eh
Sum of electronic and thermal Free Energies -1282.978249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8650 2.2777 -4.3588 6.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5833 -147.1301 -128.5831 6.5029 -13.6865 0.0422

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