GENERAL INFO

Title: 000135792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 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: -882.880982146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8626 -6.0434 1.2627 6.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1685 -138.9617 -112.3630 2.3593 -0.2676 3.4572

JOB |

Energies

Energy Value Units
SCF Done: -882.880995564 Eh
Zero-point correction 0.374668 Eh
Thermal correction to Energy 0.394815 Eh
Thermal correction to Enthalpy 0.395759 Eh
Thermal correction to Gibbs Free Energy 0.325803 Eh
Sum of electronic and zero-point Energies -882.506328 Eh
Sum of electronic and thermal Energies -882.486181 Eh
Sum of electronic and thermal Enthalpies -882.485236 Eh
Sum of electronic and thermal Free Energies -882.555193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2809 6.3182 -0.1450 6.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8289 -137.9118 -111.9595 -4.9115 -0.1043 -0.7986

Report data Creative Commons License
This HTML file Creative Commons License