GENERAL INFO

Title: 000258472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FN2O4
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: -1009.65005786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2986 -0.0011 3.7213 4.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7599 -129.9627 -113.3084 0.0101 1.0776 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -1009.65005728 Eh
Zero-point correction 0.200030 Eh
Thermal correction to Energy 0.215905 Eh
Thermal correction to Enthalpy 0.216849 Eh
Thermal correction to Gibbs Free Energy 0.154463 Eh
Sum of electronic and zero-point Energies -1009.450027 Eh
Sum of electronic and thermal Energies -1009.434152 Eh
Sum of electronic and thermal Enthalpies -1009.433208 Eh
Sum of electronic and thermal Free Energies -1009.495594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2878 -0.0032 3.7309 4.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6484 -129.9627 -113.0863 0.0065 0.9942 0.0126

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