GENERAL INFO

Title: 000280257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.583249904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 -1.3479 -1.8322 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1457 -103.6324 -114.1895 -0.6753 -4.3811 0.5259

JOB |

Energies

Energy Value Units
SCF Done: -789.583255743 Eh
Zero-point correction 0.350820 Eh
Thermal correction to Energy 0.371455 Eh
Thermal correction to Enthalpy 0.372399 Eh
Thermal correction to Gibbs Free Energy 0.299515 Eh
Sum of electronic and zero-point Energies -789.232436 Eh
Sum of electronic and thermal Energies -789.211801 Eh
Sum of electronic and thermal Enthalpies -789.210857 Eh
Sum of electronic and thermal Free Energies -789.283741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1785 1.6531 1.5617 2.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9450 -103.5667 -114.7368 1.6628 3.2798 -1.4837

Report data Creative Commons License
This HTML file Creative Commons License