GENERAL INFO

Title: 000261293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2
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: -579.074557374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5898 0.9863 -0.4740 1.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1595 -90.1972 -84.3714 -0.8305 -1.8201 -0.4053

JOB |

Energies

Energy Value Units
SCF Done: -579.074494910 Eh
Zero-point correction 0.318254 Eh
Thermal correction to Energy 0.333730 Eh
Thermal correction to Enthalpy 0.334674 Eh
Thermal correction to Gibbs Free Energy 0.272905 Eh
Sum of electronic and zero-point Energies -578.756241 Eh
Sum of electronic and thermal Energies -578.740765 Eh
Sum of electronic and thermal Enthalpies -578.739821 Eh
Sum of electronic and thermal Free Energies -578.801590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6328 -1.0596 0.1456 1.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3170 -89.4973 -85.0329 0.0777 1.9573 -1.9735

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