GENERAL INFO

Title: 000243766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2ClF3N4
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: -1207.49752764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3718 1.5368 0.0045 4.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2058 -82.5878 -85.2443 -0.9433 -0.0172 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1207.49753642 Eh
Zero-point correction 0.085430 Eh
Thermal correction to Energy 0.096506 Eh
Thermal correction to Enthalpy 0.097450 Eh
Thermal correction to Gibbs Free Energy 0.046597 Eh
Sum of electronic and zero-point Energies -1207.412107 Eh
Sum of electronic and thermal Energies -1207.401031 Eh
Sum of electronic and thermal Enthalpies -1207.400087 Eh
Sum of electronic and thermal Free Energies -1207.450939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1067 -2.1473 -0.0108 4.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8288 -82.0029 -85.2435 1.4147 0.0270 0.0015

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