GENERAL INFO

Title: 000104577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.017095599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1225 2.0613 -1.9806 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8252 -107.9805 -109.6722 4.4030 -0.9779 1.9864

JOB |

Energies

Energy Value Units
SCF Done: -734.017083729 Eh
Zero-point correction 0.399856 Eh
Thermal correction to Energy 0.420777 Eh
Thermal correction to Enthalpy 0.421721 Eh
Thermal correction to Gibbs Free Energy 0.350086 Eh
Sum of electronic and zero-point Energies -733.617228 Eh
Sum of electronic and thermal Energies -733.596307 Eh
Sum of electronic and thermal Enthalpies -733.595363 Eh
Sum of electronic and thermal Free Energies -733.666997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9412 1.5505 2.5495 3.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7464 -108.6083 -109.5696 -2.5977 -3.7445 -1.6796

Report data Creative Commons License
This HTML file Creative Commons License