GENERAL INFO

Title: 000067105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.230844751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0003 0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6596 -52.5564 -52.2989 -2.1723 3.7755 3.5653

JOB |

Energies

Energy Value Units
SCF Done: -347.230801348 Eh
Zero-point correction 0.218624 Eh
Thermal correction to Energy 0.229813 Eh
Thermal correction to Enthalpy 0.230758 Eh
Thermal correction to Gibbs Free Energy 0.181079 Eh
Sum of electronic and zero-point Energies -347.012177 Eh
Sum of electronic and thermal Energies -347.000988 Eh
Sum of electronic and thermal Enthalpies -347.000044 Eh
Sum of electronic and thermal Free Energies -347.049722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0003 -0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5977 -52.0376 -52.8799 1.8624 -3.8976 3.5619

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