GENERAL INFO

Title: 000241807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O4
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: -1142.63259350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4911 -5.1599 -0.0041 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5674 -144.7322 -149.3897 17.5187 0.0117 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1142.63259495 Eh
Zero-point correction 0.310577 Eh
Thermal correction to Energy 0.332147 Eh
Thermal correction to Enthalpy 0.333091 Eh
Thermal correction to Gibbs Free Energy 0.257689 Eh
Sum of electronic and zero-point Energies -1142.322018 Eh
Sum of electronic and thermal Energies -1142.300448 Eh
Sum of electronic and thermal Enthalpies -1142.299503 Eh
Sum of electronic and thermal Free Energies -1142.374906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4568 5.1830 0.0002 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4935 -143.8923 -149.3898 18.2162 0.0015 0.0003

Report data Creative Commons License
This HTML file Creative Commons License