GENERAL INFO

Title: 000074271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -577.958117374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7805 0.6167 1.4612 3.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8185 -85.6142 -85.6043 -0.2591 -1.1097 4.7540

JOB |

Energies

Energy Value Units
SCF Done: -577.958104880 Eh
Zero-point correction 0.297770 Eh
Thermal correction to Energy 0.313404 Eh
Thermal correction to Enthalpy 0.314348 Eh
Thermal correction to Gibbs Free Energy 0.253303 Eh
Sum of electronic and zero-point Energies -577.660335 Eh
Sum of electronic and thermal Energies -577.644701 Eh
Sum of electronic and thermal Enthalpies -577.643757 Eh
Sum of electronic and thermal Free Energies -577.704801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8081 -0.6006 -1.4149 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1882 -86.0369 -85.2891 0.1723 0.6199 4.7216

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