GENERAL INFO

Title: 000253448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7FN2O3
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: -857.404138635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6843 -0.4602 2.5925 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7297 -95.5546 -95.7734 0.7670 6.6823 -1.0771

JOB |

Energies

Energy Value Units
SCF Done: -857.404129289 Eh
Zero-point correction 0.165292 Eh
Thermal correction to Energy 0.178997 Eh
Thermal correction to Enthalpy 0.179941 Eh
Thermal correction to Gibbs Free Energy 0.123483 Eh
Sum of electronic and zero-point Energies -857.238837 Eh
Sum of electronic and thermal Energies -857.225132 Eh
Sum of electronic and thermal Enthalpies -857.224188 Eh
Sum of electronic and thermal Free Energies -857.280646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8982 1.4535 -2.0137 3.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4033 -97.3892 -95.4133 -6.1487 4.5521 0.6925

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