GENERAL INFO

Title: 000193039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 6 O 2
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: -1217.03228805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9061 -1.5263 -1.9887 6.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6358 -161.0037 -154.9366 -5.5855 7.4690 6.6563

JOB |

Energies

Energy Value Units
SCF Done: -1217.03227489 Eh
Zero-point correction 0.435623 Eh
Thermal correction to Energy 0.463045 Eh
Thermal correction to Enthalpy 0.463990 Eh
Thermal correction to Gibbs Free Energy 0.372891 Eh
Sum of electronic and zero-point Energies -1216.596652 Eh
Sum of electronic and thermal Energies -1216.569229 Eh
Sum of electronic and thermal Enthalpies -1216.568285 Eh
Sum of electronic and thermal Free Energies -1216.659383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8762 -2.5534 -0.3454 6.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2099 -151.2646 -164.3671 1.5832 8.8486 3.3273

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