GENERAL INFO

Title: 000029192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -845.197961754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 4.1885 -2.2986 4.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3578 -82.8354 -111.1529 2.7824 1.8978 -2.0669

JOB |

Energies

Energy Value Units
SCF Done: -845.198056400 Eh
Zero-point correction 0.380650 Eh
Thermal correction to Energy 0.402231 Eh
Thermal correction to Enthalpy 0.403175 Eh
Thermal correction to Gibbs Free Energy 0.331875 Eh
Sum of electronic and zero-point Energies -844.817407 Eh
Sum of electronic and thermal Energies -844.795826 Eh
Sum of electronic and thermal Enthalpies -844.794882 Eh
Sum of electronic and thermal Free Energies -844.866181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 -3.4435 -2.5924 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8734 -83.8924 -110.4156 4.4019 -2.8325 4.6977

Report data Creative Commons License
This HTML file Creative Commons License