GENERAL INFO

Title: 000007816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5816
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: -346.044254888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0944 -1.2223 1.4920 2.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9906 -51.3152 -50.4541 2.2661 -0.6027 -0.1466

JOB |

Energies

Energy Value Units
SCF Done: -346.044192218 Eh
Zero-point correction 0.198796 Eh
Thermal correction to Energy 0.207444 Eh
Thermal correction to Enthalpy 0.208388 Eh
Thermal correction to Gibbs Free Energy 0.166398 Eh
Sum of electronic and zero-point Energies -345.845396 Eh
Sum of electronic and thermal Energies -345.836749 Eh
Sum of electronic and thermal Enthalpies -345.835804 Eh
Sum of electronic and thermal Free Energies -345.877794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 1.2586 -1.4865 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8984 -51.4853 -50.4182 -2.2579 0.6274 -0.1347

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