GENERAL INFO

Title: 000239052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.993510251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8342 -4.6680 -0.2946 6.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6459 -102.5398 -98.5839 -12.2544 -9.9610 4.3098

JOB |

Energies

Energy Value Units
SCF Done: -800.993559579 Eh
Zero-point correction 0.264203 Eh
Thermal correction to Energy 0.282200 Eh
Thermal correction to Enthalpy 0.283145 Eh
Thermal correction to Gibbs Free Energy 0.215146 Eh
Sum of electronic and zero-point Energies -800.729356 Eh
Sum of electronic and thermal Energies -800.711359 Eh
Sum of electronic and thermal Enthalpies -800.710415 Eh
Sum of electronic and thermal Free Energies -800.778413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8061 5.0624 1.7536 6.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8735 -105.4711 -95.8306 5.9166 11.7083 2.2797

Report data Creative Commons License
This HTML file Creative Commons License