GENERAL INFO

Title: 000213829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128282
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: -725.878184268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0372 -4.9205 -0.0402 5.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4353 -106.7830 -93.6655 0.2916 3.1853 3.4454

JOB |

Energies

Energy Value Units
SCF Done: -725.878210431 Eh
Zero-point correction 0.263302 Eh
Thermal correction to Energy 0.278495 Eh
Thermal correction to Enthalpy 0.279439 Eh
Thermal correction to Gibbs Free Energy 0.219500 Eh
Sum of electronic and zero-point Energies -725.614908 Eh
Sum of electronic and thermal Energies -725.599716 Eh
Sum of electronic and thermal Enthalpies -725.598771 Eh
Sum of electronic and thermal Free Energies -725.658710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0822 -4.8001 -0.9483 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4208 -107.6165 -93.4043 -1.2919 1.4917 -0.2928

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