GENERAL INFO

Title: 000261834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O5
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: -1102.19696036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0203 -0.4751 -0.0047 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9595 -162.1195 -121.7760 1.9175 -0.0138 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -1102.19696001 Eh
Zero-point correction 0.270019 Eh
Thermal correction to Energy 0.291289 Eh
Thermal correction to Enthalpy 0.292233 Eh
Thermal correction to Gibbs Free Energy 0.217776 Eh
Sum of electronic and zero-point Energies -1101.926941 Eh
Sum of electronic and thermal Energies -1101.905671 Eh
Sum of electronic and thermal Enthalpies -1101.904727 Eh
Sum of electronic and thermal Free Energies -1101.979184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0268 0.3998 -0.0056 5.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8654 -162.1916 -121.7758 1.5113 0.0153 0.0036

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