GENERAL INFO

Title: 000228055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N6
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: -1063.17223476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3507 2.3727 -0.4670 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0206 -122.2203 -149.9289 -2.9822 -5.8339 -9.5573

JOB |

Energies

Energy Value Units
SCF Done: -1063.17222398 Eh
Zero-point correction 0.356967 Eh
Thermal correction to Energy 0.377366 Eh
Thermal correction to Enthalpy 0.378310 Eh
Thermal correction to Gibbs Free Energy 0.306332 Eh
Sum of electronic and zero-point Energies -1062.815257 Eh
Sum of electronic and thermal Energies -1062.794858 Eh
Sum of electronic and thermal Enthalpies -1062.793914 Eh
Sum of electronic and thermal Free Energies -1062.865892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8362 2.0740 0.0149 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6102 -119.3458 -154.1277 -0.9218 -0.0309 -0.0175

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