GENERAL INFO

Title: 000208481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.48534139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1017 0.8378 0.7934 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7613 -140.4749 -133.7701 -2.5126 -2.0030 2.4678

JOB |

Energies

Energy Value Units
SCF Done: -1020.48527347 Eh
Zero-point correction 0.446046 Eh
Thermal correction to Energy 0.469896 Eh
Thermal correction to Enthalpy 0.470840 Eh
Thermal correction to Gibbs Free Energy 0.388650 Eh
Sum of electronic and zero-point Energies -1020.039227 Eh
Sum of electronic and thermal Energies -1020.015377 Eh
Sum of electronic and thermal Enthalpies -1020.014433 Eh
Sum of electronic and thermal Free Energies -1020.096623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -1.1353 -0.1539 1.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1697 -135.0196 -138.8534 -3.8723 -0.5185 -2.9177

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