GENERAL INFO

Title: 000046564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.989031305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6256 -0.3573 2.1156 6.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1014 -101.5309 -101.3269 1.5740 -6.9065 1.4311

JOB |

Energies

Energy Value Units
SCF Done: -843.988952486 Eh
Zero-point correction 0.358084 Eh
Thermal correction to Energy 0.378993 Eh
Thermal correction to Enthalpy 0.379937 Eh
Thermal correction to Gibbs Free Energy 0.307011 Eh
Sum of electronic and zero-point Energies -843.630869 Eh
Sum of electronic and thermal Energies -843.609960 Eh
Sum of electronic and thermal Enthalpies -843.609016 Eh
Sum of electronic and thermal Free Energies -843.681942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6034 -0.6167 1.8224 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2460 -101.0442 -100.9221 -2.8593 -10.3596 1.7635

Report data Creative Commons License
This HTML file Creative Commons License