GENERAL INFO

Title: 000227539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N6O
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: -1140.63012673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9126 3.6838 -0.3909 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5553 -142.8388 -157.7875 -21.1693 0.5306 2.8709

JOB |

Energies

Energy Value Units
SCF Done: -1140.63012419 Eh
Zero-point correction 0.411526 Eh
Thermal correction to Energy 0.434878 Eh
Thermal correction to Enthalpy 0.435822 Eh
Thermal correction to Gibbs Free Energy 0.356142 Eh
Sum of electronic and zero-point Energies -1140.218599 Eh
Sum of electronic and thermal Energies -1140.195247 Eh
Sum of electronic and thermal Enthalpies -1140.194302 Eh
Sum of electronic and thermal Free Energies -1140.273982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9156 -3.6787 0.4232 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5028 -142.5641 -157.8537 20.2833 -0.6515 2.7758

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