GENERAL INFO

Title: 000127917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 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: -1159.33323350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5584 3.9899 4.7450 6.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5563 -153.7210 -138.4172 -2.9109 -7.4815 10.4030

JOB |

Energies

Energy Value Units
SCF Done: -1159.33307717 Eh
Zero-point correction 0.377844 Eh
Thermal correction to Energy 0.400514 Eh
Thermal correction to Enthalpy 0.401458 Eh
Thermal correction to Gibbs Free Energy 0.324213 Eh
Sum of electronic and zero-point Energies -1158.955233 Eh
Sum of electronic and thermal Energies -1158.932563 Eh
Sum of electronic and thermal Enthalpies -1158.931619 Eh
Sum of electronic and thermal Free Energies -1159.008865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8035 5.8052 -1.9779 6.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7685 -141.1110 -151.9398 7.0105 -5.2668 -11.2007

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