GENERAL INFO

Title: 000199011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119064
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: -902.695949134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3545 -0.4632 -0.1748 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0695 -116.5495 -117.5889 9.3097 4.2406 2.3655

JOB |

Energies

Energy Value Units
SCF Done: -902.695980045 Eh
Zero-point correction 0.360639 Eh
Thermal correction to Energy 0.381869 Eh
Thermal correction to Enthalpy 0.382814 Eh
Thermal correction to Gibbs Free Energy 0.308155 Eh
Sum of electronic and zero-point Energies -902.335341 Eh
Sum of electronic and thermal Energies -902.314111 Eh
Sum of electronic and thermal Enthalpies -902.313166 Eh
Sum of electronic and thermal Free Energies -902.387825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3471 -0.4508 -0.3035 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6034 -117.2441 -117.1757 8.7382 5.9305 2.2267

Report data Creative Commons License
This HTML file Creative Commons License