GENERAL INFO

Title: 000282561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180733
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: -727.078953209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1007 3.7488 -2.0598 5.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2320 -107.6717 -90.7528 2.8155 -2.8862 -9.0847

JOB |

Energies

Energy Value Units
SCF Done: -727.079071766 Eh
Zero-point correction 0.286458 Eh
Thermal correction to Energy 0.302067 Eh
Thermal correction to Enthalpy 0.303011 Eh
Thermal correction to Gibbs Free Energy 0.242736 Eh
Sum of electronic and zero-point Energies -726.792614 Eh
Sum of electronic and thermal Energies -726.777005 Eh
Sum of electronic and thermal Enthalpies -726.776061 Eh
Sum of electronic and thermal Free Energies -726.836336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2563 3.8152 -1.6581 5.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1444 -102.9933 -95.1065 4.7827 -1.5476 -10.6661

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