GENERAL INFO

Title: 000277155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F3N3O7
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: -1487.40027502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1637 0.4145 -4.3359 5.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1049 -168.6894 -145.2040 3.9212 -1.7033 1.3251

JOB |

Energies

Energy Value Units
SCF Done: -1487.40027556 Eh
Zero-point correction 0.187396 Eh
Thermal correction to Energy 0.209830 Eh
Thermal correction to Enthalpy 0.210775 Eh
Thermal correction to Gibbs Free Energy 0.130138 Eh
Sum of electronic and zero-point Energies -1487.212879 Eh
Sum of electronic and thermal Energies -1487.190445 Eh
Sum of electronic and thermal Enthalpies -1487.189501 Eh
Sum of electronic and thermal Free Energies -1487.270138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3571 -0.6485 -4.1584 5.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4661 -168.4727 -145.1071 3.2382 3.6042 -0.7728

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