GENERAL INFO

Title: 000279517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO4
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: -855.265193805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4985 -1.9789 -0.7953 6.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5519 -97.0193 -103.0762 9.6356 8.7156 -1.1298

JOB |

Energies

Energy Value Units
SCF Done: -855.265224743 Eh
Zero-point correction 0.193489 Eh
Thermal correction to Energy 0.207468 Eh
Thermal correction to Enthalpy 0.208412 Eh
Thermal correction to Gibbs Free Energy 0.149983 Eh
Sum of electronic and zero-point Energies -855.071736 Eh
Sum of electronic and thermal Energies -855.057757 Eh
Sum of electronic and thermal Enthalpies -855.056812 Eh
Sum of electronic and thermal Free Energies -855.115242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4929 2.1304 0.3018 6.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5037 -97.5228 -102.0851 -10.6002 -6.8347 -1.1312

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