GENERAL INFO

Title: 000245413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO3
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: -829.052524107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8447 2.3243 0.2540 2.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6565 -119.1915 -111.1485 -13.4669 -3.5149 -3.2878

JOB |

Energies

Energy Value Units
SCF Done: -829.052478401 Eh
Zero-point correction 0.391890 Eh
Thermal correction to Energy 0.414873 Eh
Thermal correction to Enthalpy 0.415817 Eh
Thermal correction to Gibbs Free Energy 0.334480 Eh
Sum of electronic and zero-point Energies -828.660589 Eh
Sum of electronic and thermal Energies -828.637605 Eh
Sum of electronic and thermal Enthalpies -828.636661 Eh
Sum of electronic and thermal Free Energies -828.717999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8752 2.3194 -0.1923 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3182 -120.3531 -110.2276 -13.4780 -0.9248 -1.4436

Report data Creative Commons License
This HTML file Creative Commons License