GENERAL INFO

Title: 000286185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.577056262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 0.2735 -3.0254 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4430 -110.1342 -115.4429 17.1811 12.7297 3.5855

JOB |

Energies

Energy Value Units
SCF Done: -827.577075771 Eh
Zero-point correction 0.358797 Eh
Thermal correction to Energy 0.377205 Eh
Thermal correction to Enthalpy 0.378149 Eh
Thermal correction to Gibbs Free Energy 0.310310 Eh
Sum of electronic and zero-point Energies -827.218278 Eh
Sum of electronic and thermal Energies -827.199871 Eh
Sum of electronic and thermal Enthalpies -827.198927 Eh
Sum of electronic and thermal Free Energies -827.266765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1987 -0.3669 3.0249 3.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3070 -110.5360 -115.4657 -16.9780 -13.9278 3.4066

Report data Creative Commons License
This HTML file Creative Commons License