GENERAL INFO

Title: 000064418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -883.881895349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3800 -2.6588 4.0424 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0168 -123.4703 -128.6908 11.5293 -10.2573 1.5165

JOB |

Energies

Energy Value Units
SCF Done: -883.881940190 Eh
Zero-point correction 0.387603 Eh
Thermal correction to Energy 0.405508 Eh
Thermal correction to Enthalpy 0.406452 Eh
Thermal correction to Gibbs Free Energy 0.340764 Eh
Sum of electronic and zero-point Energies -883.494337 Eh
Sum of electronic and thermal Energies -883.476432 Eh
Sum of electronic and thermal Enthalpies -883.475488 Eh
Sum of electronic and thermal Free Energies -883.541177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3563 -2.5348 -4.1410 5.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7218 -123.4021 -129.0619 -11.5217 -11.2628 -1.4513

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