GENERAL INFO

Title: 000233210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135550
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: -801.014053582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3825 0.4375 0.8478 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1378 -109.6303 -106.7028 -3.9612 -5.3887 1.5291

JOB |

Energies

Energy Value Units
SCF Done: -801.014078114 Eh
Zero-point correction 0.263883 Eh
Thermal correction to Energy 0.281885 Eh
Thermal correction to Enthalpy 0.282829 Eh
Thermal correction to Gibbs Free Energy 0.217797 Eh
Sum of electronic and zero-point Energies -800.750195 Eh
Sum of electronic and thermal Energies -800.732194 Eh
Sum of electronic and thermal Enthalpies -800.731249 Eh
Sum of electronic and thermal Free Energies -800.796281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3590 -0.5448 0.8509 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0738 -109.2477 -106.8672 -4.3887 4.9516 -1.8772

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