GENERAL INFO

Title: 000225876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.756451971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 -3.5879 -0.1741 3.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0639 -105.2817 -100.7060 -8.2862 -1.0926 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -678.756455420 Eh
Zero-point correction 0.387851 Eh
Thermal correction to Energy 0.406670 Eh
Thermal correction to Enthalpy 0.407614 Eh
Thermal correction to Gibbs Free Energy 0.338697 Eh
Sum of electronic and zero-point Energies -678.368605 Eh
Sum of electronic and thermal Energies -678.349785 Eh
Sum of electronic and thermal Enthalpies -678.348841 Eh
Sum of electronic and thermal Free Energies -678.417758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7052 3.5433 -0.5574 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1605 -105.2091 -100.9277 8.1345 -0.4509 1.0781

Report data Creative Commons License
This HTML file Creative Commons License