GENERAL INFO

Title: 000038302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24970
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: -347.214326884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 -0.3120 1.5930 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0530 -54.0363 -50.5525 -2.2850 5.8818 -0.3865

JOB |

Energies

Energy Value Units
SCF Done: -347.214332401 Eh
Zero-point correction 0.218651 Eh
Thermal correction to Energy 0.229923 Eh
Thermal correction to Enthalpy 0.230867 Eh
Thermal correction to Gibbs Free Energy 0.181387 Eh
Sum of electronic and zero-point Energies -346.995682 Eh
Sum of electronic and thermal Energies -346.984410 Eh
Sum of electronic and thermal Enthalpies -346.983466 Eh
Sum of electronic and thermal Free Energies -347.032946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4281 -0.3901 1.5671 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8134 -53.9891 -50.9985 -2.5866 5.6636 -0.4793

Report data Creative Commons License
This HTML file Creative Commons License