GENERAL INFO

Title: 000006650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -503.063594480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5668 0.7685 -0.2055 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0371 -76.7998 -76.8435 1.2806 -1.4551 2.1842

JOB |

Energies

Energy Value Units
SCF Done: -503.063600075 Eh
Zero-point correction 0.308998 Eh
Thermal correction to Energy 0.323346 Eh
Thermal correction to Enthalpy 0.324290 Eh
Thermal correction to Gibbs Free Energy 0.269948 Eh
Sum of electronic and zero-point Energies -502.754602 Eh
Sum of electronic and thermal Energies -502.740254 Eh
Sum of electronic and thermal Enthalpies -502.739310 Eh
Sum of electronic and thermal Free Energies -502.793652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -0.7664 -0.2165 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0244 -76.7578 -76.9033 1.2461 1.4760 -2.1804

Report data Creative Commons License
This HTML file Creative Commons License