GENERAL INFO

Title: 000233899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F6N3O
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: -1067.86901741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9622 -8.3691 1.1161 8.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9764 -80.4360 -90.9667 -19.4662 3.6588 0.1951

JOB |

Energies

Energy Value Units
SCF Done: -1067.86901065 Eh
Zero-point correction 0.101394 Eh
Thermal correction to Energy 0.116166 Eh
Thermal correction to Enthalpy 0.117110 Eh
Thermal correction to Gibbs Free Energy 0.058780 Eh
Sum of electronic and zero-point Energies -1067.767617 Eh
Sum of electronic and thermal Energies -1067.752845 Eh
Sum of electronic and thermal Enthalpies -1067.751901 Eh
Sum of electronic and thermal Free Energies -1067.810230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4648 -8.4734 0.4474 8.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7108 -83.4328 -90.8511 -22.0445 2.0956 0.9757

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