GENERAL INFO

Title: 000139186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71463
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: -346.024978906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0338 1.6517 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5209 -47.6410 -54.9807 0.0000 0.0001 0.2399

JOB |

Energies

Energy Value Units
SCF Done: -346.024976108 Eh
Zero-point correction 0.197686 Eh
Thermal correction to Energy 0.206253 Eh
Thermal correction to Enthalpy 0.207197 Eh
Thermal correction to Gibbs Free Energy 0.165314 Eh
Sum of electronic and zero-point Energies -345.827290 Eh
Sum of electronic and thermal Energies -345.818723 Eh
Sum of electronic and thermal Enthalpies -345.817779 Eh
Sum of electronic and thermal Free Energies -345.859662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0531 1.6513 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5208 -47.6387 -55.1467 0.0000 -0.0001 -0.1155

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