GENERAL INFO

Title: 000237251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O5
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: -1177.09197020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3748 2.6442 0.0791 8.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0485 -167.4403 -132.4845 -5.2137 4.0056 4.8791

JOB |

Energies

Energy Value Units
SCF Done: -1177.09196653 Eh
Zero-point correction 0.263031 Eh
Thermal correction to Energy 0.283526 Eh
Thermal correction to Enthalpy 0.284470 Eh
Thermal correction to Gibbs Free Energy 0.210072 Eh
Sum of electronic and zero-point Energies -1176.828936 Eh
Sum of electronic and thermal Energies -1176.808440 Eh
Sum of electronic and thermal Enthalpies -1176.807496 Eh
Sum of electronic and thermal Free Energies -1176.881894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4689 -2.2304 -0.6628 8.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5894 -168.1585 -132.1584 6.5540 -3.2254 -3.0944

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