GENERAL INFO

Title: 000294548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -727.076000907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8795 -0.9872 -0.2609 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4228 -107.4754 -96.8693 0.6632 2.9058 -3.1948

JOB |

Energies

Energy Value Units
SCF Done: -727.076035710 Eh
Zero-point correction 0.281253 Eh
Thermal correction to Energy 0.298604 Eh
Thermal correction to Enthalpy 0.299548 Eh
Thermal correction to Gibbs Free Energy 0.236787 Eh
Sum of electronic and zero-point Energies -726.794783 Eh
Sum of electronic and thermal Energies -726.777432 Eh
Sum of electronic and thermal Enthalpies -726.776488 Eh
Sum of electronic and thermal Free Energies -726.839248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9171 -0.3292 0.8466 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8083 -105.6017 -97.2692 2.5360 3.2736 5.5723

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