GENERAL INFO

Title: 000066056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39686
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: -346.046490393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1467 0.2077 0.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1048 -59.0026 -48.2478 -0.0002 -0.0001 -4.3555

JOB |

Energies

Energy Value Units
SCF Done: -346.046476418 Eh
Zero-point correction 0.198777 Eh
Thermal correction to Energy 0.207475 Eh
Thermal correction to Enthalpy 0.208420 Eh
Thermal correction to Gibbs Free Energy 0.166333 Eh
Sum of electronic and zero-point Energies -345.847700 Eh
Sum of electronic and thermal Energies -345.839001 Eh
Sum of electronic and thermal Enthalpies -345.838057 Eh
Sum of electronic and thermal Free Energies -345.880143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1379 -0.2136 0.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1044 -58.6293 -48.6232 0.0000 0.0000 -4.7903

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