GENERAL INFO

Title: 000141272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73491
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: -346.003830304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.0000 0.0000 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5692 -47.1450 -54.4030 0.0000 0.0001 1.0808

JOB |

Energies

Energy Value Units
SCF Done: -346.003824207 Eh
Zero-point correction 0.198349 Eh
Thermal correction to Energy 0.206658 Eh
Thermal correction to Enthalpy 0.207603 Eh
Thermal correction to Gibbs Free Energy 0.166337 Eh
Sum of electronic and zero-point Energies -345.805475 Eh
Sum of electronic and thermal Energies -345.797166 Eh
Sum of electronic and thermal Enthalpies -345.796222 Eh
Sum of electronic and thermal Free Energies -345.837487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.0000 0.0000 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5702 -47.1038 -54.4443 0.0000 0.0000 0.9308

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