GENERAL INFO

Title: 000250674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O2
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: -958.965721817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0732 2.5367 1.2605 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6575 -124.5741 -134.5701 8.4723 8.7364 -5.2748

JOB |

Energies

Energy Value Units
SCF Done: -958.965650152 Eh
Zero-point correction 0.386720 Eh
Thermal correction to Energy 0.408734 Eh
Thermal correction to Enthalpy 0.409678 Eh
Thermal correction to Gibbs Free Energy 0.329268 Eh
Sum of electronic and zero-point Energies -958.578930 Eh
Sum of electronic and thermal Energies -958.556916 Eh
Sum of electronic and thermal Enthalpies -958.555972 Eh
Sum of electronic and thermal Free Energies -958.636382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0653 -2.4188 1.4960 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7046 -123.5622 -135.4887 7.5179 -9.4710 4.2520

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