GENERAL INFO

Title: 000141023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73682
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: -347.197695771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4712 -0.0003 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5703 -52.3502 -51.7621 -0.0002 -1.1865 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -347.197742761 Eh
Zero-point correction 0.216431 Eh
Thermal correction to Energy 0.227373 Eh
Thermal correction to Enthalpy 0.228317 Eh
Thermal correction to Gibbs Free Energy 0.181079 Eh
Sum of electronic and zero-point Energies -346.981312 Eh
Sum of electronic and thermal Energies -346.970370 Eh
Sum of electronic and thermal Enthalpies -346.969426 Eh
Sum of electronic and thermal Free Energies -347.016664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4710 0.0000 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2238 -52.4936 -52.1091 0.0000 0.9348 0.0000

Report data Creative Commons License
This HTML file Creative Commons License