GENERAL INFO

Title: 000017727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -582.746244334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0063 -2.0670 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6264 -93.3120 -90.4926 -11.7611 0.0307 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -582.746244585 Eh
Zero-point correction 0.387027 Eh
Thermal correction to Energy 0.406578 Eh
Thermal correction to Enthalpy 0.407522 Eh
Thermal correction to Gibbs Free Energy 0.336793 Eh
Sum of electronic and zero-point Energies -582.359218 Eh
Sum of electronic and thermal Energies -582.339667 Eh
Sum of electronic and thermal Enthalpies -582.338722 Eh
Sum of electronic and thermal Free Energies -582.409451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 2.0670 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5756 -93.3628 -90.5920 11.7357 -0.0027 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License