GENERAL INFO

Title: 000235686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4
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: -971.956837026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7435 -1.0792 -2.4938 3.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9402 -106.8011 -124.5434 -0.3105 6.1226 3.0065

JOB |

Energies

Energy Value Units
SCF Done: -971.956774654 Eh
Zero-point correction 0.256598 Eh
Thermal correction to Energy 0.273968 Eh
Thermal correction to Enthalpy 0.274913 Eh
Thermal correction to Gibbs Free Energy 0.209238 Eh
Sum of electronic and zero-point Energies -971.700177 Eh
Sum of electronic and thermal Energies -971.682806 Eh
Sum of electronic and thermal Enthalpies -971.681862 Eh
Sum of electronic and thermal Free Energies -971.747536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1084 -0.6792 -2.1870 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0940 -106.4499 -125.9191 -1.0730 4.1058 0.4293

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