GENERAL INFO

Title: 000031143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.259538581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0648 0.0192 0.8120 2.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3941 -111.7393 -106.9360 -3.6898 -4.6163 -0.1313

JOB |

Energies

Energy Value Units
SCF Done: -802.259544465 Eh
Zero-point correction 0.287748 Eh
Thermal correction to Energy 0.305940 Eh
Thermal correction to Enthalpy 0.306884 Eh
Thermal correction to Gibbs Free Energy 0.241117 Eh
Sum of electronic and zero-point Energies -801.971797 Eh
Sum of electronic and thermal Energies -801.953604 Eh
Sum of electronic and thermal Enthalpies -801.952660 Eh
Sum of electronic and thermal Free Energies -802.018428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0632 -0.1966 0.7903 2.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0144 -112.4970 -107.0663 -2.6446 -4.2788 -0.5051

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