GENERAL INFO

Title: 000107525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 1
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: -885.030607380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 -3.8552 -0.3466 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9299 -134.3626 -121.7801 21.6446 4.9114 -4.5932

JOB |

Energies

Energy Value Units
SCF Done: -885.030600671 Eh
Zero-point correction 0.403304 Eh
Thermal correction to Energy 0.425166 Eh
Thermal correction to Enthalpy 0.426110 Eh
Thermal correction to Gibbs Free Energy 0.349974 Eh
Sum of electronic and zero-point Energies -884.627296 Eh
Sum of electronic and thermal Energies -884.605434 Eh
Sum of electronic and thermal Enthalpies -884.604490 Eh
Sum of electronic and thermal Free Energies -884.680627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 3.8420 0.3367 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7091 -134.1175 -121.6645 -20.9249 -4.9140 -4.3320

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