GENERAL INFO

Title: 000237646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144544
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: -827.577493027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 3.1037 1.7584 3.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0144 -114.5096 -118.2410 0.3858 7.9843 -3.2111

JOB |

Energies

Energy Value Units
SCF Done: -827.577518932 Eh
Zero-point correction 0.361242 Eh
Thermal correction to Energy 0.379133 Eh
Thermal correction to Enthalpy 0.380077 Eh
Thermal correction to Gibbs Free Energy 0.314792 Eh
Sum of electronic and zero-point Energies -827.216277 Eh
Sum of electronic and thermal Energies -827.198386 Eh
Sum of electronic and thermal Enthalpies -827.197442 Eh
Sum of electronic and thermal Free Energies -827.262727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5087 3.2194 -1.5338 3.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7527 -115.0340 -117.9050 -0.7548 7.5656 3.3817

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