GENERAL INFO

Title: 000243328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.136701695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2010 -2.4432 2.1232 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9439 -110.1695 -110.1170 10.5646 13.6988 -2.2114

JOB |

Energies

Energy Value Units
SCF Done: -839.136721924 Eh
Zero-point correction 0.272311 Eh
Thermal correction to Energy 0.289849 Eh
Thermal correction to Enthalpy 0.290793 Eh
Thermal correction to Gibbs Free Energy 0.225592 Eh
Sum of electronic and zero-point Energies -838.864411 Eh
Sum of electronic and thermal Energies -838.846873 Eh
Sum of electronic and thermal Enthalpies -838.845929 Eh
Sum of electronic and thermal Free Energies -838.911130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1578 2.5659 -1.9989 3.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5616 -110.6206 -110.2416 -9.7181 -14.3297 -2.2757

Report data Creative Commons License
This HTML file Creative Commons License