GENERAL INFO

Title: 000094955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -828.244157660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0730 1.3541 0.0066 10.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1549 -82.9994 -81.4441 0.2885 0.0038 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -828.244151789 Eh
Zero-point correction 0.119916 Eh
Thermal correction to Energy 0.131188 Eh
Thermal correction to Enthalpy 0.132132 Eh
Thermal correction to Gibbs Free Energy 0.082884 Eh
Sum of electronic and zero-point Energies -828.124235 Eh
Sum of electronic and thermal Energies -828.112964 Eh
Sum of electronic and thermal Enthalpies -828.112020 Eh
Sum of electronic and thermal Free Energies -828.161268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0814 -1.2895 -0.0008 10.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3292 -83.1768 -81.4440 1.0666 -0.0149 0.0024

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