GENERAL INFO

Title: 000262709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2
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: -575.583576451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -0.5345 0.4828 1.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7009 -69.8420 -91.0322 0.0178 0.1411 -1.3728

JOB |

Energies

Energy Value Units
SCF Done: -575.583597286 Eh
Zero-point correction 0.253769 Eh
Thermal correction to Energy 0.267265 Eh
Thermal correction to Enthalpy 0.268209 Eh
Thermal correction to Gibbs Free Energy 0.214737 Eh
Sum of electronic and zero-point Energies -575.329828 Eh
Sum of electronic and thermal Energies -575.316333 Eh
Sum of electronic and thermal Enthalpies -575.315388 Eh
Sum of electronic and thermal Free Energies -575.368860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3203 0.5523 0.5076 1.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0024 -69.8906 -90.9858 -0.2648 -0.1377 1.7755

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