GENERAL INFO

Title: 000247892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClF3N4
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: -1477.48516263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9149 1.5253 -1.6839 8.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2188 -131.0183 -121.9698 -7.1295 -5.1115 -8.1396

JOB |

Energies

Energy Value Units
SCF Done: -1477.48504345 Eh
Zero-point correction 0.192344 Eh
Thermal correction to Energy 0.208812 Eh
Thermal correction to Enthalpy 0.209756 Eh
Thermal correction to Gibbs Free Energy 0.143813 Eh
Sum of electronic and zero-point Energies -1477.292700 Eh
Sum of electronic and thermal Energies -1477.276232 Eh
Sum of electronic and thermal Enthalpies -1477.275287 Eh
Sum of electronic and thermal Free Energies -1477.341230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9825 -0.4771 -1.9632 8.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8322 -135.0310 -119.1932 -9.5192 2.7496 6.3379

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