GENERAL INFO

Title: 000184524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 3 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: -981.963037536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9869 -0.0940 -3.1181 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8422 -139.2450 -146.5146 -2.1205 -10.0397 -6.0959

JOB |

Energies

Energy Value Units
SCF Done: -981.963089363 Eh
Zero-point correction 0.489524 Eh
Thermal correction to Energy 0.516928 Eh
Thermal correction to Enthalpy 0.517873 Eh
Thermal correction to Gibbs Free Energy 0.429075 Eh
Sum of electronic and zero-point Energies -981.473565 Eh
Sum of electronic and thermal Energies -981.446161 Eh
Sum of electronic and thermal Enthalpies -981.445217 Eh
Sum of electronic and thermal Free Energies -981.534014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0513 -1.2886 2.8183 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9389 -136.0574 -149.1865 -2.9521 11.1738 -0.7365

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