GENERAL INFO

Title: 000209514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 1 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: -834.514980132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4305 -0.6621 -0.4290 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3528 -126.5199 -125.2987 0.8377 -3.5693 3.1086

JOB |

Energies

Energy Value Units
SCF Done: -834.514900329 Eh
Zero-point correction 0.482985 Eh
Thermal correction to Energy 0.503627 Eh
Thermal correction to Enthalpy 0.504571 Eh
Thermal correction to Gibbs Free Energy 0.433419 Eh
Sum of electronic and zero-point Energies -834.031915 Eh
Sum of electronic and thermal Energies -834.011273 Eh
Sum of electronic and thermal Enthalpies -834.010329 Eh
Sum of electronic and thermal Free Energies -834.081482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2623 -0.8878 -0.5367 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2721 -125.9969 -125.8813 2.1359 -3.4054 2.6345

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