GENERAL INFO

Title: 000257364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161913
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: -575.590721601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 -2.5267 -1.1942 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7771 -79.7193 -87.5695 0.5025 1.5969 0.6899

JOB |

Energies

Energy Value Units
SCF Done: -575.590706343 Eh
Zero-point correction 0.254515 Eh
Thermal correction to Energy 0.267729 Eh
Thermal correction to Enthalpy 0.268673 Eh
Thermal correction to Gibbs Free Energy 0.215003 Eh
Sum of electronic and zero-point Energies -575.336191 Eh
Sum of electronic and thermal Energies -575.322978 Eh
Sum of electronic and thermal Enthalpies -575.322034 Eh
Sum of electronic and thermal Free Energies -575.375703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1386 -2.5775 -1.1117 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2108 -79.8260 -87.5719 0.1273 1.4820 0.4125

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