GENERAL INFO

Title: 000198643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 6 N 2 O 1
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: -1127.91939510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 0.4082 -0.0487 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9275 -102.1227 -98.8566 19.5885 2.3441 0.4807

JOB |

Energies

Energy Value Units
SCF Done: -1127.91936478 Eh
Zero-point correction 0.125255 Eh
Thermal correction to Energy 0.139510 Eh
Thermal correction to Enthalpy 0.140455 Eh
Thermal correction to Gibbs Free Energy 0.084135 Eh
Sum of electronic and zero-point Energies -1127.794110 Eh
Sum of electronic and thermal Energies -1127.779854 Eh
Sum of electronic and thermal Enthalpies -1127.778910 Eh
Sum of electronic and thermal Free Energies -1127.835230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9101 0.4342 0.0132 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0304 -102.7006 -99.0298 -19.8114 0.0889 -0.0320

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