GENERAL INFO

Title: 000256056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.556604304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7610 1.7952 1.3111 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9056 -105.4268 -113.7359 -0.2659 5.5038 1.1683

JOB |

Energies

Energy Value Units
SCF Done: -843.556581992 Eh
Zero-point correction 0.346397 Eh
Thermal correction to Energy 0.365706 Eh
Thermal correction to Enthalpy 0.366650 Eh
Thermal correction to Gibbs Free Energy 0.297956 Eh
Sum of electronic and zero-point Energies -843.210185 Eh
Sum of electronic and thermal Energies -843.190876 Eh
Sum of electronic and thermal Enthalpies -843.189932 Eh
Sum of electronic and thermal Free Energies -843.258626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7839 -2.1815 0.2344 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0044 -106.6640 -112.6945 2.7802 -4.5098 3.2099

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