GENERAL INFO

Title: 000051719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -906.095145795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -2.5206 2.0323 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5814 -125.2664 -136.9588 -6.7222 -14.3207 -6.1831

JOB |

Energies

Energy Value Units
SCF Done: -906.095077033 Eh
Zero-point correction 0.415176 Eh
Thermal correction to Energy 0.435891 Eh
Thermal correction to Enthalpy 0.436835 Eh
Thermal correction to Gibbs Free Energy 0.363283 Eh
Sum of electronic and zero-point Energies -905.679901 Eh
Sum of electronic and thermal Energies -905.659186 Eh
Sum of electronic and thermal Enthalpies -905.658242 Eh
Sum of electronic and thermal Free Energies -905.731794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8924 0.4152 3.1432 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1785 -138.4229 -123.2585 -15.9937 -1.5171 -3.0719

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