GENERAL INFO

Title: 000298210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F5N2
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: -991.656385802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2436 -1.6850 0.0717 2.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2302 -99.9691 -92.5514 -11.4020 -1.2561 -0.4348

JOB |

Energies

Energy Value Units
SCF Done: -991.656412663 Eh
Zero-point correction 0.136063 Eh
Thermal correction to Energy 0.150934 Eh
Thermal correction to Enthalpy 0.151878 Eh
Thermal correction to Gibbs Free Energy 0.093443 Eh
Sum of electronic and zero-point Energies -991.520350 Eh
Sum of electronic and thermal Energies -991.505479 Eh
Sum of electronic and thermal Enthalpies -991.504535 Eh
Sum of electronic and thermal Free Energies -991.562969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1879 1.7516 0.1514 2.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7686 -100.4473 -92.5494 -11.1697 0.4519 0.0756

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