GENERAL INFO

Title: 000182025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 4
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: -855.278029713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3518 3.4306 -0.4521 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2307 -101.6464 -110.2075 -9.2418 -2.4895 -5.9642

JOB |

Energies

Energy Value Units
SCF Done: -855.278002623 Eh
Zero-point correction 0.191945 Eh
Thermal correction to Energy 0.206818 Eh
Thermal correction to Enthalpy 0.207763 Eh
Thermal correction to Gibbs Free Energy 0.147333 Eh
Sum of electronic and zero-point Energies -855.086057 Eh
Sum of electronic and thermal Energies -855.071184 Eh
Sum of electronic and thermal Enthalpies -855.070240 Eh
Sum of electronic and thermal Free Energies -855.130669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5783 -2.7190 1.8613 4.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1681 -109.1644 -103.8937 7.9642 -0.5916 -6.2434

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