GENERAL INFO

Title: 000283278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N6O
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: -1139.50295115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 -1.8237 1.5746 3.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9728 -144.3441 -150.7321 -16.0472 -11.7323 -3.6693

JOB |

Energies

Energy Value Units
SCF Done: -1139.50294948 Eh
Zero-point correction 0.386315 Eh
Thermal correction to Energy 0.410754 Eh
Thermal correction to Enthalpy 0.411698 Eh
Thermal correction to Gibbs Free Energy 0.329709 Eh
Sum of electronic and zero-point Energies -1139.116635 Eh
Sum of electronic and thermal Energies -1139.092195 Eh
Sum of electronic and thermal Enthalpies -1139.091251 Eh
Sum of electronic and thermal Free Energies -1139.173241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4771 1.7762 1.9776 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1583 -142.3110 -149.4466 -15.7369 9.2956 4.3185

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