GENERAL INFO

Title: 000218296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129586
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: -575.579228382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 1.1883 0.0269 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7891 -75.5617 -86.5431 -0.8576 3.4733 -3.5725

JOB |

Energies

Energy Value Units
SCF Done: -575.579226476 Eh
Zero-point correction 0.257443 Eh
Thermal correction to Energy 0.269088 Eh
Thermal correction to Enthalpy 0.270033 Eh
Thermal correction to Gibbs Free Energy 0.220350 Eh
Sum of electronic and zero-point Energies -575.321784 Eh
Sum of electronic and thermal Energies -575.310138 Eh
Sum of electronic and thermal Enthalpies -575.309194 Eh
Sum of electronic and thermal Free Energies -575.358877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2434 1.2789 0.0040 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3252 -75.6978 -86.5484 -1.2279 3.5906 -3.4821

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