GENERAL INFO

Title: 000280252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174808
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: -727.012856698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 0.0795 0.1626 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2774 -94.9766 -93.3170 -0.2364 2.3689 1.9068

JOB |

Energies

Energy Value Units
SCF Done: -727.012891606 Eh
Zero-point correction 0.283690 Eh
Thermal correction to Energy 0.299459 Eh
Thermal correction to Enthalpy 0.300404 Eh
Thermal correction to Gibbs Free Energy 0.238196 Eh
Sum of electronic and zero-point Energies -726.729202 Eh
Sum of electronic and thermal Energies -726.713432 Eh
Sum of electronic and thermal Enthalpies -726.712488 Eh
Sum of electronic and thermal Free Energies -726.774695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6684 -0.1460 -0.0969 0.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5496 -92.4453 -95.8916 -1.4331 -1.8517 1.2845

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