GENERAL INFO

Title: 000280062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O6
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: -1176.25567589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.8691 -0.0005 2.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6485 -140.9466 -134.7323 0.0026 -2.7458 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1176.25569092 Eh
Zero-point correction 0.253062 Eh
Thermal correction to Energy 0.275197 Eh
Thermal correction to Enthalpy 0.276141 Eh
Thermal correction to Gibbs Free Energy 0.196793 Eh
Sum of electronic and zero-point Energies -1176.002629 Eh
Sum of electronic and thermal Energies -1175.980494 Eh
Sum of electronic and thermal Enthalpies -1175.979550 Eh
Sum of electronic and thermal Free Energies -1176.058898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0007 2.8688 2.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4391 -134.9407 -141.6534 -2.1841 -0.0016 0.0089

Report data Creative Commons License
This HTML file Creative Commons License