GENERAL INFO

Title: 000123390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91387
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: -347.248447979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9859 0.7714 0.6559 2.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3051 -51.3119 -51.6067 0.1374 -0.1873 -2.3395

JOB |

Energies

Energy Value Units
SCF Done: -347.248472491 Eh
Zero-point correction 0.217110 Eh
Thermal correction to Energy 0.228053 Eh
Thermal correction to Enthalpy 0.228997 Eh
Thermal correction to Gibbs Free Energy 0.183208 Eh
Sum of electronic and zero-point Energies -347.031362 Eh
Sum of electronic and thermal Energies -347.020420 Eh
Sum of electronic and thermal Enthalpies -347.019475 Eh
Sum of electronic and thermal Free Energies -347.065264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9779 -0.8081 0.6350 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4065 -51.5416 -51.4300 0.0600 0.2350 2.3680

Report data Creative Commons License
This HTML file Creative Commons License