GENERAL INFO

Title: 000245499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7F2NO2
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: -903.326775679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7743 0.2506 0.0001 5.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7006 -91.5954 -101.7687 -1.3642 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -903.326777024 Eh
Zero-point correction 0.169074 Eh
Thermal correction to Energy 0.181940 Eh
Thermal correction to Enthalpy 0.182884 Eh
Thermal correction to Gibbs Free Energy 0.129401 Eh
Sum of electronic and zero-point Energies -903.157703 Eh
Sum of electronic and thermal Energies -903.144838 Eh
Sum of electronic and thermal Enthalpies -903.143893 Eh
Sum of electronic and thermal Free Energies -903.197376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7748 -0.2377 0.0001 5.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1683 -91.5890 -101.7687 -1.2305 0.0006 -0.0009

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