GENERAL INFO

Title: 000198092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 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: -1047.32183622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1723 1.8860 0.0784 6.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9874 -130.9500 -147.2805 -16.0649 -9.2657 -0.5387

JOB |

Energies

Energy Value Units
SCF Done: -1047.32182050 Eh
Zero-point correction 0.389480 Eh
Thermal correction to Energy 0.411904 Eh
Thermal correction to Enthalpy 0.412849 Eh
Thermal correction to Gibbs Free Energy 0.332926 Eh
Sum of electronic and zero-point Energies -1046.932341 Eh
Sum of electronic and thermal Energies -1046.909916 Eh
Sum of electronic and thermal Enthalpies -1046.908972 Eh
Sum of electronic and thermal Free Energies -1046.988895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1868 -1.8205 -0.2614 6.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2110 -131.2965 -147.1313 14.7717 10.8484 0.7100

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