GENERAL INFO

Title: 000240641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.877798047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0043 -2.4881 -4.2495 7.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7157 -103.2678 -105.9806 -0.7150 -8.5166 -8.3839

JOB |

Energies

Energy Value Units
SCF Done: -725.877791619 Eh
Zero-point correction 0.260444 Eh
Thermal correction to Energy 0.277752 Eh
Thermal correction to Enthalpy 0.278696 Eh
Thermal correction to Gibbs Free Energy 0.212984 Eh
Sum of electronic and zero-point Energies -725.617348 Eh
Sum of electronic and thermal Energies -725.600040 Eh
Sum of electronic and thermal Enthalpies -725.599096 Eh
Sum of electronic and thermal Free Energies -725.664808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0092 -4.8861 0.5594 7.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3885 -110.5642 -95.9450 9.6898 -5.6673 -2.2710

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