GENERAL INFO

Title: 000023527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16008
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: -346.046467697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5837 0.8275 1.2661 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0484 -51.8783 -50.8025 2.3969 -1.1498 -0.2893

JOB |

Energies

Energy Value Units
SCF Done: -346.046452552 Eh
Zero-point correction 0.199779 Eh
Thermal correction to Energy 0.208385 Eh
Thermal correction to Enthalpy 0.209330 Eh
Thermal correction to Gibbs Free Energy 0.167060 Eh
Sum of electronic and zero-point Energies -345.846674 Eh
Sum of electronic and thermal Energies -345.838067 Eh
Sum of electronic and thermal Enthalpies -345.837123 Eh
Sum of electronic and thermal Free Energies -345.879393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6017 0.8177 1.2642 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0787 -51.9293 -50.8774 2.2826 -1.2854 -0.3426

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