GENERAL INFO

Title: 000144254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 4 N 1 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: -836.324611693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3502 -5.0047 -0.0329 7.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9043 -79.0966 -81.1355 -12.4677 -0.1441 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -836.324603244 Eh
Zero-point correction 0.119877 Eh
Thermal correction to Energy 0.131424 Eh
Thermal correction to Enthalpy 0.132369 Eh
Thermal correction to Gibbs Free Energy 0.081641 Eh
Sum of electronic and zero-point Energies -836.204726 Eh
Sum of electronic and thermal Energies -836.193179 Eh
Sum of electronic and thermal Enthalpies -836.192235 Eh
Sum of electronic and thermal Free Energies -836.242963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4016 4.9492 0.0290 7.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8043 -79.0589 -81.1354 12.9381 0.1372 -0.0212

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