GENERAL INFO

Title: 000149197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 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: -992.034397002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2896 0.6657 2.8598 3.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6640 -128.9695 -143.7162 -9.4289 -2.8244 -6.3683

JOB |

Energies

Energy Value Units
SCF Done: -992.034391632 Eh
Zero-point correction 0.370743 Eh
Thermal correction to Energy 0.391834 Eh
Thermal correction to Enthalpy 0.392779 Eh
Thermal correction to Gibbs Free Energy 0.320145 Eh
Sum of electronic and zero-point Energies -991.663648 Eh
Sum of electronic and thermal Energies -991.642557 Eh
Sum of electronic and thermal Enthalpies -991.641613 Eh
Sum of electronic and thermal Free Energies -991.714246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3399 -1.8348 -2.2408 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8556 -136.6035 -137.2874 8.9858 -1.2013 -8.8660

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