GENERAL INFO

Title: 000267700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164985
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: -827.596121034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1643 1.2168 1.6583 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3869 -115.7201 -109.0269 4.6421 1.5009 -12.4258

JOB |

Energies

Energy Value Units
SCF Done: -827.596146656 Eh
Zero-point correction 0.358418 Eh
Thermal correction to Energy 0.377249 Eh
Thermal correction to Enthalpy 0.378193 Eh
Thermal correction to Gibbs Free Energy 0.309511 Eh
Sum of electronic and zero-point Energies -827.237729 Eh
Sum of electronic and thermal Energies -827.218898 Eh
Sum of electronic and thermal Enthalpies -827.217954 Eh
Sum of electronic and thermal Free Energies -827.286635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2638 -0.0422 -2.0454 2.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0144 -101.9528 -123.0726 -2.6366 -2.6198 -7.4936

Report data Creative Commons License
This HTML file Creative Commons License