GENERAL INFO

Title: 000284722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O4
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: -1064.07448647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2287 1.8170 -0.1520 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7361 -130.1253 -129.1915 -17.9462 1.6778 3.7891

JOB |

Energies

Energy Value Units
SCF Done: -1064.07444444 Eh
Zero-point correction 0.256074 Eh
Thermal correction to Energy 0.274451 Eh
Thermal correction to Enthalpy 0.275395 Eh
Thermal correction to Gibbs Free Energy 0.207737 Eh
Sum of electronic and zero-point Energies -1063.818370 Eh
Sum of electronic and thermal Energies -1063.799994 Eh
Sum of electronic and thermal Enthalpies -1063.799049 Eh
Sum of electronic and thermal Free Energies -1063.866708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2078 -1.7429 0.6162 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0053 -128.5575 -131.1899 16.9117 -4.8196 4.2439

Report data Creative Commons License
This HTML file Creative Commons License