GENERAL INFO

Title: 000294144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190243
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: -727.028120480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 -0.3454 -1.3097 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6898 -95.9259 -91.1600 4.5012 -9.7247 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -727.028023776 Eh
Zero-point correction 0.281779 Eh
Thermal correction to Energy 0.298330 Eh
Thermal correction to Enthalpy 0.299275 Eh
Thermal correction to Gibbs Free Energy 0.234329 Eh
Sum of electronic and zero-point Energies -726.746245 Eh
Sum of electronic and thermal Energies -726.729693 Eh
Sum of electronic and thermal Enthalpies -726.728749 Eh
Sum of electronic and thermal Free Energies -726.793694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 0.5363 -1.2550 1.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0913 -93.8490 -92.0853 9.8064 -5.4174 -2.5797

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