GENERAL INFO

Title: 000050228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.332223870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9524 -1.8836 2.3515 12.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3705 -97.4623 -109.4374 -0.6468 -4.1621 0.4194

JOB |

Energies

Energy Value Units
SCF Done: -809.332252179 Eh
Zero-point correction 0.403779 Eh
Thermal correction to Energy 0.425068 Eh
Thermal correction to Enthalpy 0.426013 Eh
Thermal correction to Gibbs Free Energy 0.353922 Eh
Sum of electronic and zero-point Energies -808.928473 Eh
Sum of electronic and thermal Energies -808.907184 Eh
Sum of electronic and thermal Enthalpies -808.906240 Eh
Sum of electronic and thermal Free Energies -808.978331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0780 2.5884 -1.9191 11.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4034 -97.2003 -109.5894 -1.4234 2.0941 0.8555

Report data Creative Commons License
This HTML file Creative Commons License