GENERAL INFO

Title: 000150529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99893
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: -1105.25322865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9334 -0.0121 3.3815 9.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2222 -124.2091 -156.3608 24.9830 5.7871 0.6807

JOB |

Energies

Energy Value Units
SCF Done: -1105.25326632 Eh
Zero-point correction 0.380035 Eh
Thermal correction to Energy 0.404002 Eh
Thermal correction to Enthalpy 0.404946 Eh
Thermal correction to Gibbs Free Energy 0.324871 Eh
Sum of electronic and zero-point Energies -1104.873231 Eh
Sum of electronic and thermal Energies -1104.849265 Eh
Sum of electronic and thermal Enthalpies -1104.848320 Eh
Sum of electronic and thermal Free Energies -1104.928396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5188 3.7048 2.2233 9.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1058 -138.4442 -154.3147 16.5117 0.1126 -4.6618

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