GENERAL INFO

Title: 000234828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137910
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: -827.622167043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 1.0202 -3.2517 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5278 -107.9305 -117.0721 1.2915 -0.5193 -2.1466

JOB |

Energies

Energy Value Units
SCF Done: -827.622240093 Eh
Zero-point correction 0.359011 Eh
Thermal correction to Energy 0.377334 Eh
Thermal correction to Enthalpy 0.378278 Eh
Thermal correction to Gibbs Free Energy 0.310817 Eh
Sum of electronic and zero-point Energies -827.263229 Eh
Sum of electronic and thermal Energies -827.244906 Eh
Sum of electronic and thermal Enthalpies -827.243962 Eh
Sum of electronic and thermal Free Energies -827.311423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2993 -0.9608 3.2642 3.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9686 -108.2627 -117.1836 -1.1715 0.4236 -2.5363

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