GENERAL INFO

Title: 000206542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123996
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: -827.575655802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 1.7078 -0.9800 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6724 -115.4866 -118.6794 6.2915 6.0205 4.1966

JOB |

Energies

Energy Value Units
SCF Done: -827.575665179 Eh
Zero-point correction 0.359552 Eh
Thermal correction to Energy 0.377704 Eh
Thermal correction to Enthalpy 0.378649 Eh
Thermal correction to Gibbs Free Energy 0.316405 Eh
Sum of electronic and zero-point Energies -827.216113 Eh
Sum of electronic and thermal Energies -827.197961 Eh
Sum of electronic and thermal Enthalpies -827.197016 Eh
Sum of electronic and thermal Free Energies -827.259260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8941 -1.7207 0.9909 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7807 -115.0236 -118.7590 -6.7855 -5.8126 4.2841

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