GENERAL INFO

Title: 000267068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N6O2
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: -1214.56325667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 2.8243 0.0248 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2363 -143.1451 -147.1474 -0.1244 8.5484 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1214.56324491 Eh
Zero-point correction 0.385307 Eh
Thermal correction to Energy 0.410510 Eh
Thermal correction to Enthalpy 0.411454 Eh
Thermal correction to Gibbs Free Energy 0.323698 Eh
Sum of electronic and zero-point Energies -1214.177938 Eh
Sum of electronic and thermal Energies -1214.152735 Eh
Sum of electronic and thermal Enthalpies -1214.151791 Eh
Sum of electronic and thermal Free Energies -1214.239547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -2.8255 0.0092 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3421 -142.5650 -154.0385 -0.1233 -2.3584 -0.0257

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