GENERAL INFO

Title: 000189481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 5 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: -1238.13301272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9430 -1.7826 -2.2526 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2175 -152.0091 -153.5032 24.4838 -2.4091 2.8821

JOB |

Energies

Energy Value Units
SCF Done: -1238.13297590 Eh
Zero-point correction 0.448437 Eh
Thermal correction to Energy 0.475658 Eh
Thermal correction to Enthalpy 0.476602 Eh
Thermal correction to Gibbs Free Energy 0.387691 Eh
Sum of electronic and zero-point Energies -1237.684539 Eh
Sum of electronic and thermal Energies -1237.657318 Eh
Sum of electronic and thermal Enthalpies -1237.656374 Eh
Sum of electronic and thermal Free Energies -1237.745285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 1.1029 2.8011 3.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3609 -138.0471 -149.8383 -22.9256 -4.6785 8.0070

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