GENERAL INFO

Title: 000122584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90478
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: -577.973233842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0439 1.1024 -0.6758 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8855 -80.1817 -85.5031 3.7953 0.2642 1.6825

JOB |

Energies

Energy Value Units
SCF Done: -577.973215066 Eh
Zero-point correction 0.297150 Eh
Thermal correction to Energy 0.313955 Eh
Thermal correction to Enthalpy 0.314900 Eh
Thermal correction to Gibbs Free Energy 0.253721 Eh
Sum of electronic and zero-point Energies -577.676065 Eh
Sum of electronic and thermal Energies -577.659260 Eh
Sum of electronic and thermal Enthalpies -577.658315 Eh
Sum of electronic and thermal Free Energies -577.719494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0121 1.1546 0.6838 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1104 -80.0847 -85.4899 -3.5525 0.3576 -1.7368

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