GENERAL INFO

Title: 000275212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO5
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: -930.431671509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5612 0.8189 -0.2477 5.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5888 -105.0023 -102.6287 20.5130 1.9448 -3.1848

JOB |

Energies

Energy Value Units
SCF Done: -930.431659868 Eh
Zero-point correction 0.196021 Eh
Thermal correction to Energy 0.212027 Eh
Thermal correction to Enthalpy 0.212971 Eh
Thermal correction to Gibbs Free Energy 0.148999 Eh
Sum of electronic and zero-point Energies -930.235639 Eh
Sum of electronic and thermal Energies -930.219633 Eh
Sum of electronic and thermal Enthalpies -930.218688 Eh
Sum of electronic and thermal Free Energies -930.282661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6186 -0.3062 -0.0274 5.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7844 -108.6406 -102.7426 -22.3322 -2.1164 -2.5973

Report data Creative Commons License
This HTML file Creative Commons License