GENERAL INFO

Title: 000191253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115275
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: -1159.29883298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5246 -1.0944 7.2847 8.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9149 -130.7785 -149.4952 -6.6904 38.3511 23.1088

JOB |

Energies

Energy Value Units
SCF Done: -1159.29879408 Eh
Zero-point correction 0.374602 Eh
Thermal correction to Energy 0.398581 Eh
Thermal correction to Enthalpy 0.399525 Eh
Thermal correction to Gibbs Free Energy 0.316046 Eh
Sum of electronic and zero-point Energies -1158.924192 Eh
Sum of electronic and thermal Energies -1158.900213 Eh
Sum of electronic and thermal Enthalpies -1158.899269 Eh
Sum of electronic and thermal Free Energies -1158.982748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9264 1.2335 -6.9968 8.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4860 -119.0395 -164.9044 -5.5623 35.0666 -12.8612

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