GENERAL INFO

Title: 000291419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181891
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: -727.034388041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2176 7.6470 1.1916 8.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1904 -109.5100 -98.3863 15.8188 -0.2946 -4.6963

JOB |

Energies

Energy Value Units
SCF Done: -727.034379386 Eh
Zero-point correction 0.280131 Eh
Thermal correction to Energy 0.299260 Eh
Thermal correction to Enthalpy 0.300205 Eh
Thermal correction to Gibbs Free Energy 0.231261 Eh
Sum of electronic and zero-point Energies -726.754248 Eh
Sum of electronic and thermal Energies -726.735119 Eh
Sum of electronic and thermal Enthalpies -726.734175 Eh
Sum of electronic and thermal Free Energies -726.803118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1759 -7.7342 0.5155 8.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2638 -110.6415 -97.4544 16.1956 1.6554 2.7551

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