GENERAL INFO

Title: 000289503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F3N4
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: -748.127083144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9216 3.4261 -0.0110 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1064 -79.3166 -73.7134 -1.9109 0.0239 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -748.127083850 Eh
Zero-point correction 0.094999 Eh
Thermal correction to Energy 0.103871 Eh
Thermal correction to Enthalpy 0.104815 Eh
Thermal correction to Gibbs Free Energy 0.060295 Eh
Sum of electronic and zero-point Energies -748.032085 Eh
Sum of electronic and thermal Energies -748.023213 Eh
Sum of electronic and thermal Enthalpies -748.022269 Eh
Sum of electronic and thermal Free Energies -748.066788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9058 -3.4395 -0.0041 4.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0960 -79.4871 -73.7134 -1.3317 -0.0143 0.0032

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