GENERAL INFO

Title: 000215324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N4O
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: -1032.43331020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5157 -2.3510 1.0133 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8313 -146.5468 -140.6619 4.8363 3.2295 2.8029

JOB |

Energies

Energy Value Units
SCF Done: -1032.43326243 Eh
Zero-point correction 0.421412 Eh
Thermal correction to Energy 0.444535 Eh
Thermal correction to Enthalpy 0.445479 Eh
Thermal correction to Gibbs Free Energy 0.364440 Eh
Sum of electronic and zero-point Energies -1032.011850 Eh
Sum of electronic and thermal Energies -1031.988727 Eh
Sum of electronic and thermal Enthalpies -1031.987783 Eh
Sum of electronic and thermal Free Energies -1032.068822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7979 -2.2570 -0.7239 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6996 -147.6746 -139.6248 -0.3785 5.8009 -3.1410

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