GENERAL INFO

Title: 000212272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClF3N5O2
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: -1798.40636440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7966 -7.2529 -0.7982 7.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8561 -133.6422 -163.9495 14.1721 5.5742 2.9285

JOB |

Energies

Energy Value Units
SCF Done: -1798.40632833 Eh
Zero-point correction 0.256269 Eh
Thermal correction to Energy 0.278779 Eh
Thermal correction to Enthalpy 0.279723 Eh
Thermal correction to Gibbs Free Energy 0.200877 Eh
Sum of electronic and zero-point Energies -1798.150059 Eh
Sum of electronic and thermal Energies -1798.127549 Eh
Sum of electronic and thermal Enthalpies -1798.126605 Eh
Sum of electronic and thermal Free Energies -1798.205451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2620 7.4756 -0.2392 7.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0270 -130.6347 -164.7264 -9.9998 -5.0433 -0.7464

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