GENERAL INFO

Title: 000219370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O5
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: -1100.97863962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7076 -0.5878 0.8165 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1864 -151.0586 -133.4176 -1.8167 -7.1786 -4.3095

JOB |

Energies

Energy Value Units
SCF Done: -1100.97866950 Eh
Zero-point correction 0.249876 Eh
Thermal correction to Energy 0.270246 Eh
Thermal correction to Enthalpy 0.271190 Eh
Thermal correction to Gibbs Free Energy 0.197718 Eh
Sum of electronic and zero-point Energies -1100.728794 Eh
Sum of electronic and thermal Energies -1100.708423 Eh
Sum of electronic and thermal Enthalpies -1100.707479 Eh
Sum of electronic and thermal Free Energies -1100.780952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5991 -0.9324 1.3449 7.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9164 -150.7747 -134.4187 -2.7889 -5.3967 5.9109

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