GENERAL INFO

Title: 000231952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.761012941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 -0.5218 -0.1279 1.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1976 -80.3128 -87.7931 0.8926 1.6207 -3.6174

JOB |

Energies

Energy Value Units
SCF Done: -576.760988598 Eh
Zero-point correction 0.277731 Eh
Thermal correction to Energy 0.290947 Eh
Thermal correction to Enthalpy 0.291891 Eh
Thermal correction to Gibbs Free Energy 0.238690 Eh
Sum of electronic and zero-point Energies -576.483257 Eh
Sum of electronic and thermal Energies -576.470042 Eh
Sum of electronic and thermal Enthalpies -576.469098 Eh
Sum of electronic and thermal Free Energies -576.522299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 0.4755 -0.2633 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6885 -79.0400 -89.1091 0.3081 -1.7300 1.2836

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