GENERAL INFO

Title: 000253788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O
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: -1028.91717866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0156 -7.4879 0.9041 7.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1537 -137.1499 -135.2409 -29.5713 -6.9345 1.2534

JOB |

Energies

Energy Value Units
SCF Done: -1028.91715425 Eh
Zero-point correction 0.355705 Eh
Thermal correction to Energy 0.377316 Eh
Thermal correction to Enthalpy 0.378260 Eh
Thermal correction to Gibbs Free Energy 0.302908 Eh
Sum of electronic and zero-point Energies -1028.561449 Eh
Sum of electronic and thermal Energies -1028.539838 Eh
Sum of electronic and thermal Enthalpies -1028.538894 Eh
Sum of electronic and thermal Free Energies -1028.614246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 7.4977 0.4457 7.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7019 -142.1423 -134.2961 27.4291 12.0673 0.2849

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