GENERAL INFO

Title: 000087298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -501.845798635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 -0.0046 -0.2741 0.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0411 -72.6048 -78.3356 0.0545 -3.5971 0.0791

JOB |

Energies

Energy Value Units
SCF Done: -501.845798860 Eh
Zero-point correction 0.291781 Eh
Thermal correction to Energy 0.302463 Eh
Thermal correction to Enthalpy 0.303407 Eh
Thermal correction to Gibbs Free Energy 0.256081 Eh
Sum of electronic and zero-point Energies -501.554018 Eh
Sum of electronic and thermal Energies -501.543336 Eh
Sum of electronic and thermal Enthalpies -501.542391 Eh
Sum of electronic and thermal Free Energies -501.589717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -0.0046 0.2739 0.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0204 -72.6049 -78.3609 -0.0552 -3.5739 -0.0815

Report data Creative Commons License
This HTML file Creative Commons License