GENERAL INFO

Title: 000058288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2
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: -575.574061752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6520 -0.6152 -0.8612 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7077 -80.7037 -81.7510 3.8048 4.2116 1.8706

JOB |

Energies

Energy Value Units
SCF Done: -575.574108926 Eh
Zero-point correction 0.253554 Eh
Thermal correction to Energy 0.267312 Eh
Thermal correction to Enthalpy 0.268256 Eh
Thermal correction to Gibbs Free Energy 0.211792 Eh
Sum of electronic and zero-point Energies -575.320555 Eh
Sum of electronic and thermal Energies -575.306797 Eh
Sum of electronic and thermal Enthalpies -575.305853 Eh
Sum of electronic and thermal Free Energies -575.362317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 -0.5893 -0.7692 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4830 -80.5487 -82.2394 3.8067 3.5479 1.5385

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