GENERAL INFO

Title: 000267066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N4O2
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: -1108.73107270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0776 1.5552 2.2098 9.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3549 -134.4689 -142.4595 -17.8666 -6.6019 3.3079

JOB |

Energies

Energy Value Units
SCF Done: -1108.73102585 Eh
Zero-point correction 0.445793 Eh
Thermal correction to Energy 0.470181 Eh
Thermal correction to Enthalpy 0.471125 Eh
Thermal correction to Gibbs Free Energy 0.388568 Eh
Sum of electronic and zero-point Energies -1108.285233 Eh
Sum of electronic and thermal Energies -1108.260845 Eh
Sum of electronic and thermal Enthalpies -1108.259901 Eh
Sum of electronic and thermal Free Energies -1108.342458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8569 -2.7017 1.9855 9.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6124 -157.6416 -143.0704 -25.7807 -5.6092 -0.0416

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