GENERAL INFO

Title: 000004724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4752
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: -907.278269397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 -0.1335 -1.7897 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7537 -122.6513 -139.4254 -3.6041 -1.9045 -0.7016

JOB |

Energies

Energy Value Units
SCF Done: -907.278288371 Eh
Zero-point correction 0.436065 Eh
Thermal correction to Energy 0.459065 Eh
Thermal correction to Enthalpy 0.460010 Eh
Thermal correction to Gibbs Free Energy 0.380859 Eh
Sum of electronic and zero-point Energies -906.842224 Eh
Sum of electronic and thermal Energies -906.819223 Eh
Sum of electronic and thermal Enthalpies -906.818279 Eh
Sum of electronic and thermal Free Energies -906.897429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1774 0.6689 -1.5149 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1019 -126.7180 -136.1963 -2.2122 -2.2201 6.5598

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