GENERAL INFO

Title: 000261839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168887
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: -800.978461844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5220 0.5794 0.9138 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1736 -101.7950 -112.8993 -0.2168 -21.2857 7.1597

JOB |

Energies

Energy Value Units
SCF Done: -800.978471264 Eh
Zero-point correction 0.264457 Eh
Thermal correction to Energy 0.281776 Eh
Thermal correction to Enthalpy 0.282721 Eh
Thermal correction to Gibbs Free Energy 0.217412 Eh
Sum of electronic and zero-point Energies -800.714014 Eh
Sum of electronic and thermal Energies -800.696695 Eh
Sum of electronic and thermal Enthalpies -800.695751 Eh
Sum of electronic and thermal Free Energies -800.761059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4942 0.6706 0.9246 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4942 -109.3937 -101.9729 22.6580 1.6922 3.9712

Report data Creative Commons License
This HTML file Creative Commons License