GENERAL INFO

Title: 000268079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N6O2
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: -1256.29232581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 -0.2042 3.0508 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8709 -173.3141 -142.5492 -16.7441 -2.9375 -5.0151

JOB |

Energies

Energy Value Units
SCF Done: -1256.29232895 Eh
Zero-point correction 0.465889 Eh
Thermal correction to Energy 0.494443 Eh
Thermal correction to Enthalpy 0.495387 Eh
Thermal correction to Gibbs Free Energy 0.399279 Eh
Sum of electronic and zero-point Energies -1255.826440 Eh
Sum of electronic and thermal Energies -1255.797886 Eh
Sum of electronic and thermal Enthalpies -1255.796942 Eh
Sum of electronic and thermal Free Energies -1255.893050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -3.0566 0.0495 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4645 -142.0344 -174.3293 1.5055 -16.4917 2.4589

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