GENERAL INFO

Title: 000245415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152484
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: -829.056029951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1719 -2.0107 -1.4864 2.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7353 -119.6353 -111.3474 4.5049 -0.4456 -1.8521

JOB |

Energies

Energy Value Units
SCF Done: -829.055924502 Eh
Zero-point correction 0.391885 Eh
Thermal correction to Energy 0.413886 Eh
Thermal correction to Enthalpy 0.414830 Eh
Thermal correction to Gibbs Free Energy 0.337473 Eh
Sum of electronic and zero-point Energies -828.664039 Eh
Sum of electronic and thermal Energies -828.642039 Eh
Sum of electronic and thermal Enthalpies -828.641094 Eh
Sum of electronic and thermal Free Energies -828.718451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 1.8644 -1.7091 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1801 -118.7079 -112.0458 5.4899 -0.0311 2.8526

Report data Creative Commons License
This HTML file Creative Commons License