GENERAL INFO

Title: 000174076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -344.052441325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 -0.9485 -0.3322 1.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3404 -36.2062 -46.7353 -1.8407 2.1821 2.6047

JOB |

Energies

Energy Value Units
SCF Done: -344.052432254 Eh
Zero-point correction 0.166087 Eh
Thermal correction to Energy 0.174634 Eh
Thermal correction to Enthalpy 0.175578 Eh
Thermal correction to Gibbs Free Energy 0.132087 Eh
Sum of electronic and zero-point Energies -343.886345 Eh
Sum of electronic and thermal Energies -343.877798 Eh
Sum of electronic and thermal Enthalpies -343.876854 Eh
Sum of electronic and thermal Free Energies -343.920345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 -0.6314 -0.3168 1.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2027 -35.7973 -47.2730 -0.8482 2.5836 0.5834

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