GENERAL INFO

Title: 000184812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -907.276599257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7965 2.1868 0.7145 2.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4836 -129.3639 -125.4680 5.7806 8.1466 -6.1921

JOB |

Energies

Energy Value Units
SCF Done: -907.276640802 Eh
Zero-point correction 0.436765 Eh
Thermal correction to Energy 0.459194 Eh
Thermal correction to Enthalpy 0.460138 Eh
Thermal correction to Gibbs Free Energy 0.383477 Eh
Sum of electronic and zero-point Energies -906.839875 Eh
Sum of electronic and thermal Energies -906.817447 Eh
Sum of electronic and thermal Enthalpies -906.816502 Eh
Sum of electronic and thermal Free Energies -906.893164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8746 -0.8655 2.1009 2.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8422 -126.2201 -128.7301 -8.6897 5.2687 6.2174

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