GENERAL INFO

Title: 000046163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.719626461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5015 0.2125 -0.0897 6.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4211 -124.7963 -108.6363 3.2348 1.9306 3.6936

JOB |

Energies

Energy Value Units
SCF Done: -902.719636600 Eh
Zero-point correction 0.362478 Eh
Thermal correction to Energy 0.382739 Eh
Thermal correction to Enthalpy 0.383684 Eh
Thermal correction to Gibbs Free Energy 0.311340 Eh
Sum of electronic and zero-point Energies -902.357159 Eh
Sum of electronic and thermal Energies -902.336897 Eh
Sum of electronic and thermal Enthalpies -902.335953 Eh
Sum of electronic and thermal Free Energies -902.408296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4748 0.3924 -0.4931 6.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6738 -125.2734 -108.2181 3.1516 -0.0639 3.0748

Report data Creative Commons License
This HTML file Creative Commons License