GENERAL INFO

Title: 000217808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131416
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: -843.590115373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2839 -1.0513 -0.0045 1.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9748 -105.9527 -114.4503 1.2238 -1.5303 -2.1365

JOB |

Energies

Energy Value Units
SCF Done: -843.590131975 Eh
Zero-point correction 0.348413 Eh
Thermal correction to Energy 0.366955 Eh
Thermal correction to Enthalpy 0.367899 Eh
Thermal correction to Gibbs Free Energy 0.302583 Eh
Sum of electronic and zero-point Energies -843.241719 Eh
Sum of electronic and thermal Energies -843.223177 Eh
Sum of electronic and thermal Enthalpies -843.222233 Eh
Sum of electronic and thermal Free Energies -843.287549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 -1.0786 -0.0566 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1696 -106.2101 -114.1937 -1.2163 -1.6228 2.5937

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