GENERAL INFO

Title: 000143093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75876
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: -345.996421126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 0.0034 -0.0034 0.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7625 -47.9537 -54.0378 0.0051 -1.5165 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -345.996420773 Eh
Zero-point correction 0.197656 Eh
Thermal correction to Energy 0.206642 Eh
Thermal correction to Enthalpy 0.207586 Eh
Thermal correction to Gibbs Free Energy 0.163690 Eh
Sum of electronic and zero-point Energies -345.798765 Eh
Sum of electronic and thermal Energies -345.789779 Eh
Sum of electronic and thermal Enthalpies -345.788834 Eh
Sum of electronic and thermal Free Energies -345.832731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 0.0034 0.0057 0.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7115 -47.9537 -54.0753 -0.0052 -1.4240 -0.0148

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