GENERAL INFO

Title: 000215537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127334
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: -725.925242139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2856 -0.2359 0.1578 0.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5605 -90.5898 -96.7617 -1.4527 1.9852 -0.7991

JOB |

Energies

Energy Value Units
SCF Done: -725.925290224 Eh
Zero-point correction 0.265729 Eh
Thermal correction to Energy 0.279906 Eh
Thermal correction to Enthalpy 0.280850 Eh
Thermal correction to Gibbs Free Energy 0.224168 Eh
Sum of electronic and zero-point Energies -725.659561 Eh
Sum of electronic and thermal Energies -725.645384 Eh
Sum of electronic and thermal Enthalpies -725.644440 Eh
Sum of electronic and thermal Free Energies -725.701122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 0.2368 0.1452 0.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4239 -90.6231 -96.8273 -1.4127 -1.9406 0.4048

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