GENERAL INFO

Title: 000217654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132364
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: -769.621382590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2924 0.3861 1.0708 1.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0929 -116.4232 -106.4206 -3.0715 -3.9348 -0.4733

JOB |

Energies

Energy Value Units
SCF Done: -769.621372298 Eh
Zero-point correction 0.364401 Eh
Thermal correction to Energy 0.382970 Eh
Thermal correction to Enthalpy 0.383914 Eh
Thermal correction to Gibbs Free Energy 0.318477 Eh
Sum of electronic and zero-point Energies -769.256971 Eh
Sum of electronic and thermal Energies -769.238402 Eh
Sum of electronic and thermal Enthalpies -769.237458 Eh
Sum of electronic and thermal Free Energies -769.302895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 -0.4482 1.0496 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1063 -116.3987 -106.3170 -3.3763 4.0260 -0.2009

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