GENERAL INFO

Title: 000250874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O
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: -770.866008109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2470 1.0797 0.5583 1.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1783 -115.4827 -106.0017 -0.5532 -2.6353 -3.7864

JOB |

Energies

Energy Value Units
SCF Done: -770.865987850 Eh
Zero-point correction 0.393913 Eh
Thermal correction to Energy 0.409682 Eh
Thermal correction to Enthalpy 0.410626 Eh
Thermal correction to Gibbs Free Energy 0.352266 Eh
Sum of electronic and zero-point Energies -770.472075 Eh
Sum of electronic and thermal Energies -770.456306 Eh
Sum of electronic and thermal Enthalpies -770.455361 Eh
Sum of electronic and thermal Free Energies -770.513722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2121 -1.0654 -0.5981 1.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1294 -115.0878 -106.4562 0.7979 2.8065 -4.0727

Report data Creative Commons License
This HTML file Creative Commons License