GENERAL INFO

Title: 000150533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1105.24602988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4088 1.6584 -1.6432 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2210 -129.9568 -152.8259 -16.9697 9.0817 3.3380

JOB |

Energies

Energy Value Units
SCF Done: -1105.24599187 Eh
Zero-point correction 0.380032 Eh
Thermal correction to Energy 0.403584 Eh
Thermal correction to Enthalpy 0.404528 Eh
Thermal correction to Gibbs Free Energy 0.326212 Eh
Sum of electronic and zero-point Energies -1104.865960 Eh
Sum of electronic and thermal Energies -1104.842408 Eh
Sum of electronic and thermal Enthalpies -1104.841464 Eh
Sum of electronic and thermal Free Energies -1104.919780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3829 5.5458 1.4264 5.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9921 -122.1857 -152.5699 -17.5492 -4.0377 -9.6736

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