GENERAL INFO

Title: 000216316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.709006929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6683 -2.1226 1.9526 3.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1868 -105.2823 -109.2873 -4.8914 2.1572 -1.3836

JOB |

Energies

Energy Value Units
SCF Done: -769.709005986 Eh
Zero-point correction 0.360980 Eh
Thermal correction to Energy 0.382074 Eh
Thermal correction to Enthalpy 0.383018 Eh
Thermal correction to Gibbs Free Energy 0.310856 Eh
Sum of electronic and zero-point Energies -769.348026 Eh
Sum of electronic and thermal Energies -769.326932 Eh
Sum of electronic and thermal Enthalpies -769.325988 Eh
Sum of electronic and thermal Free Energies -769.398150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 2.1794 2.1207 3.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9226 -104.6069 -110.3628 -4.4009 -1.6858 0.6120

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