GENERAL INFO

Title: 000026675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -884.050458010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0270 2.9625 0.0491 3.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9115 -116.6841 -123.9403 10.6482 3.1593 -1.1978

JOB |

Energies

Energy Value Units
SCF Done: -884.050495766 Eh
Zero-point correction 0.397556 Eh
Thermal correction to Energy 0.418843 Eh
Thermal correction to Enthalpy 0.419787 Eh
Thermal correction to Gibbs Free Energy 0.344040 Eh
Sum of electronic and zero-point Energies -883.652940 Eh
Sum of electronic and thermal Energies -883.631653 Eh
Sum of electronic and thermal Enthalpies -883.630708 Eh
Sum of electronic and thermal Free Energies -883.706456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9440 2.9351 0.7012 3.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1854 -116.8188 -122.9289 -11.0161 1.2061 0.8684

Report data Creative Commons License
This HTML file Creative Commons License