GENERAL INFO

Title: 000024131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 7
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: -1134.72233592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7325 -3.2256 -4.5224 9.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8202 -140.2709 -113.9007 12.7410 -2.0683 -8.0945

JOB |

Energies

Energy Value Units
SCF Done: -1134.72223880 Eh
Zero-point correction 0.197025 Eh
Thermal correction to Energy 0.215672 Eh
Thermal correction to Enthalpy 0.216617 Eh
Thermal correction to Gibbs Free Energy 0.147039 Eh
Sum of electronic and zero-point Energies -1134.525214 Eh
Sum of electronic and thermal Energies -1134.506566 Eh
Sum of electronic and thermal Enthalpies -1134.505622 Eh
Sum of electronic and thermal Free Energies -1134.575199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4146 -4.1229 -1.6822 9.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7953 -142.8743 -110.1475 11.7919 0.5121 -2.6797

Report data Creative Commons License
This HTML file Creative Commons License