GENERAL INFO

Title: 000267101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O2
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: -991.115970009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9224 0.8011 -0.3743 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5866 -135.3177 -128.6295 3.2528 -2.0139 -0.8537

JOB |

Energies

Energy Value Units
SCF Done: -991.115979872 Eh
Zero-point correction 0.364621 Eh
Thermal correction to Energy 0.386258 Eh
Thermal correction to Enthalpy 0.387202 Eh
Thermal correction to Gibbs Free Energy 0.312981 Eh
Sum of electronic and zero-point Energies -990.751359 Eh
Sum of electronic and thermal Energies -990.729722 Eh
Sum of electronic and thermal Enthalpies -990.728778 Eh
Sum of electronic and thermal Free Energies -990.802999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8917 1.0415 -0.0187 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7747 -135.2398 -128.8988 3.6370 -0.9365 -1.9769

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