GENERAL INFO

Title: 000261294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2
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: -580.270520282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3351 -0.5005 -0.7056 0.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1253 -89.9436 -86.5497 1.6456 -1.7310 -0.9545

JOB |

Energies

Energy Value Units
SCF Done: -580.270562398 Eh
Zero-point correction 0.337964 Eh
Thermal correction to Energy 0.356150 Eh
Thermal correction to Enthalpy 0.357094 Eh
Thermal correction to Gibbs Free Energy 0.289708 Eh
Sum of electronic and zero-point Energies -579.932598 Eh
Sum of electronic and thermal Energies -579.914413 Eh
Sum of electronic and thermal Enthalpies -579.913468 Eh
Sum of electronic and thermal Free Energies -579.980854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3072 -0.8691 0.0966 0.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3254 -89.1794 -87.3013 0.1933 -2.4289 -1.6873

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