GENERAL INFO

Title: 000128718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 3 N 2 O 2
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: -904.344210445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 1.2094 -1.0004 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5151 -87.5346 -94.7701 -9.2906 -0.2418 -0.6700

JOB |

Energies

Energy Value Units
SCF Done: -904.344203050 Eh
Zero-point correction 0.128071 Eh
Thermal correction to Energy 0.141239 Eh
Thermal correction to Enthalpy 0.142183 Eh
Thermal correction to Gibbs Free Energy 0.087045 Eh
Sum of electronic and zero-point Energies -904.216132 Eh
Sum of electronic and thermal Energies -904.202964 Eh
Sum of electronic and thermal Enthalpies -904.202020 Eh
Sum of electronic and thermal Free Energies -904.257158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 -1.3290 0.7748 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1482 -87.7172 -94.6520 9.2415 1.5096 0.4906

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