GENERAL INFO

Title: 000273769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO4
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: -1086.12440226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3922 3.0267 -0.3081 3.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9758 -136.7381 -141.4864 10.0886 -4.5930 0.4197

JOB |

Energies

Energy Value Units
SCF Done: -1086.12434700 Eh
Zero-point correction 0.273718 Eh
Thermal correction to Energy 0.293170 Eh
Thermal correction to Enthalpy 0.294114 Eh
Thermal correction to Gibbs Free Energy 0.224928 Eh
Sum of electronic and zero-point Energies -1085.850629 Eh
Sum of electronic and thermal Energies -1085.831177 Eh
Sum of electronic and thermal Enthalpies -1085.830233 Eh
Sum of electronic and thermal Free Energies -1085.899419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2097 3.1766 -0.0854 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7317 -135.1731 -141.8130 12.0092 -1.7714 1.3450

Report data Creative Commons License
This HTML file Creative Commons License