GENERAL INFO

Title: 000258695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -914.005409044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7361 1.3924 -0.0120 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2684 -117.9591 -122.5859 0.9175 -0.4472 -0.1385

JOB |

Energies

Energy Value Units
SCF Done: -914.005406149 Eh
Zero-point correction 0.262031 Eh
Thermal correction to Energy 0.279977 Eh
Thermal correction to Enthalpy 0.280921 Eh
Thermal correction to Gibbs Free Energy 0.212931 Eh
Sum of electronic and zero-point Energies -913.743375 Eh
Sum of electronic and thermal Energies -913.725429 Eh
Sum of electronic and thermal Enthalpies -913.724485 Eh
Sum of electronic and thermal Free Energies -913.792475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7300 1.4001 0.0049 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6243 -117.9779 -122.5897 0.9935 -0.0225 -0.0199

Report data Creative Commons License
This HTML file Creative Commons License