GENERAL INFO

Title: 000104142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 2 O 6
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: -1173.86066563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9416 -7.3401 1.8794 9.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7980 -147.9264 -138.7185 -2.7460 8.6434 -3.2430

JOB |

Energies

Energy Value Units
SCF Done: -1173.86069513 Eh
Zero-point correction 0.214000 Eh
Thermal correction to Energy 0.232214 Eh
Thermal correction to Enthalpy 0.233158 Eh
Thermal correction to Gibbs Free Energy 0.166999 Eh
Sum of electronic and zero-point Energies -1173.646695 Eh
Sum of electronic and thermal Energies -1173.628481 Eh
Sum of electronic and thermal Enthalpies -1173.627537 Eh
Sum of electronic and thermal Free Energies -1173.693696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8328 -7.4100 1.8883 9.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2707 -148.0425 -138.5065 -1.9106 8.6555 -3.0602

Report data Creative Commons License
This HTML file Creative Commons License