GENERAL INFO

Title: 000090863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 2
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: -960.228733356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2498 0.6749 0.4645 0.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5122 -138.7922 -129.2020 -27.4616 3.5354 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -960.228615617 Eh
Zero-point correction 0.407151 Eh
Thermal correction to Energy 0.430598 Eh
Thermal correction to Enthalpy 0.431542 Eh
Thermal correction to Gibbs Free Energy 0.353080 Eh
Sum of electronic and zero-point Energies -959.821464 Eh
Sum of electronic and thermal Energies -959.798018 Eh
Sum of electronic and thermal Enthalpies -959.797074 Eh
Sum of electronic and thermal Free Energies -959.875535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 -0.6204 0.5218 0.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9045 -141.2780 -129.2319 -28.1759 -1.1429 0.4451

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