GENERAL INFO

Title: 000145635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -579.164531497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6002 0.4817 -0.0601 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7886 -85.3711 -89.6651 -4.3785 -0.2905 0.3969

JOB |

Energies

Energy Value Units
SCF Done: -579.164516575 Eh
Zero-point correction 0.317146 Eh
Thermal correction to Energy 0.334069 Eh
Thermal correction to Enthalpy 0.335013 Eh
Thermal correction to Gibbs Free Energy 0.273721 Eh
Sum of electronic and zero-point Energies -578.847371 Eh
Sum of electronic and thermal Energies -578.830447 Eh
Sum of electronic and thermal Enthalpies -578.829503 Eh
Sum of electronic and thermal Free Energies -578.890796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5965 -0.5005 0.0754 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8739 -85.4238 -89.6978 4.3969 -0.0226 0.1184

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