GENERAL INFO

Title: 000220670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8N2O4
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: -1023.63228577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2360 -147.7934 -127.8087 -0.0014 0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1023.63228577 Eh
Zero-point correction 0.205381 Eh
Thermal correction to Energy 0.221571 Eh
Thermal correction to Enthalpy 0.222515 Eh
Thermal correction to Gibbs Free Energy 0.161392 Eh
Sum of electronic and zero-point Energies -1023.426905 Eh
Sum of electronic and thermal Energies -1023.410715 Eh
Sum of electronic and thermal Enthalpies -1023.409771 Eh
Sum of electronic and thermal Free Energies -1023.470894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2360 -147.7934 -127.8087 0.0002 0.0010 -0.0004

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