GENERAL INFO

Title: 000280660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176453
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: -971.842234108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6595 -1.5408 0.4476 8.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3881 -101.0504 -124.3480 -8.3682 1.4219 -4.0276

JOB |

Energies

Energy Value Units
SCF Done: -971.842229021 Eh
Zero-point correction 0.253471 Eh
Thermal correction to Energy 0.272344 Eh
Thermal correction to Enthalpy 0.273289 Eh
Thermal correction to Gibbs Free Energy 0.201995 Eh
Sum of electronic and zero-point Energies -971.588758 Eh
Sum of electronic and thermal Energies -971.569885 Eh
Sum of electronic and thermal Enthalpies -971.568940 Eh
Sum of electronic and thermal Free Energies -971.640234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4863 -2.3521 0.1211 8.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9824 -101.8990 -125.0435 -12.1844 0.4818 -0.0555

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