GENERAL INFO

Title: 000246548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2
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: -696.825762405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 0.1850 -0.3014 0.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9205 -105.9525 -106.6455 3.2087 -0.6635 0.8889

JOB |

Energies

Energy Value Units
SCF Done: -696.825832999 Eh
Zero-point correction 0.403304 Eh
Thermal correction to Energy 0.423504 Eh
Thermal correction to Enthalpy 0.424448 Eh
Thermal correction to Gibbs Free Energy 0.352230 Eh
Sum of electronic and zero-point Energies -696.422529 Eh
Sum of electronic and thermal Energies -696.402329 Eh
Sum of electronic and thermal Enthalpies -696.401385 Eh
Sum of electronic and thermal Free Energies -696.473603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3343 0.1746 -0.3259 0.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5992 -106.0130 -106.8077 2.7342 -0.4981 0.9194

Report data Creative Commons License
This HTML file Creative Commons License