GENERAL INFO

Title: 000259572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O5
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: -1178.37454235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2400 -1.9030 0.9966 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0054 -143.4998 -153.6563 -1.4597 0.7791 -0.0834

JOB |

Energies

Energy Value Units
SCF Done: -1178.37454512 Eh
Zero-point correction 0.281122 Eh
Thermal correction to Energy 0.304664 Eh
Thermal correction to Enthalpy 0.305608 Eh
Thermal correction to Gibbs Free Energy 0.222219 Eh
Sum of electronic and zero-point Energies -1178.093424 Eh
Sum of electronic and thermal Energies -1178.069881 Eh
Sum of electronic and thermal Enthalpies -1178.068937 Eh
Sum of electronic and thermal Free Energies -1178.152326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 1.0851 1.8314 2.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0366 -153.6255 -144.2747 0.0490 1.1736 0.5434

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