GENERAL INFO

Title: 000004610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -346.057076541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6633 -1.8708 -0.0130 1.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7814 -47.0328 -52.7817 -0.5205 0.5476 -0.1484

JOB |

Energies

Energy Value Units
SCF Done: -346.057148010 Eh
Zero-point correction 0.200346 Eh
Thermal correction to Energy 0.208872 Eh
Thermal correction to Enthalpy 0.209816 Eh
Thermal correction to Gibbs Free Energy 0.168326 Eh
Sum of electronic and zero-point Energies -345.856802 Eh
Sum of electronic and thermal Energies -345.848276 Eh
Sum of electronic and thermal Enthalpies -345.847332 Eh
Sum of electronic and thermal Free Energies -345.888822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0290 -1.9844 -0.0018 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6379 -47.3711 -52.7372 -0.0315 0.8000 -0.0055

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