GENERAL INFO

Title: 000013604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -344.861062164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4877 3.1875 -0.6829 3.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5875 -53.2231 -50.8160 1.7690 -0.3958 0.4561

JOB |

Energies

Energy Value Units
SCF Done: -344.861049703 Eh
Zero-point correction 0.174783 Eh
Thermal correction to Energy 0.183745 Eh
Thermal correction to Enthalpy 0.184690 Eh
Thermal correction to Gibbs Free Energy 0.140841 Eh
Sum of electronic and zero-point Energies -344.686267 Eh
Sum of electronic and thermal Energies -344.677304 Eh
Sum of electronic and thermal Enthalpies -344.676360 Eh
Sum of electronic and thermal Free Energies -344.720209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2634 3.0654 1.1826 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3885 -53.5172 -51.0374 -1.1153 -0.3326 -0.9302

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