GENERAL INFO

Title: 000253569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4
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: -956.052397765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -2.4060 0.0004 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8400 -131.0554 -122.0670 -0.0024 4.1614 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -956.052403540 Eh
Zero-point correction 0.388623 Eh
Thermal correction to Energy 0.412798 Eh
Thermal correction to Enthalpy 0.413742 Eh
Thermal correction to Gibbs Free Energy 0.330236 Eh
Sum of electronic and zero-point Energies -955.663781 Eh
Sum of electronic and thermal Energies -955.639605 Eh
Sum of electronic and thermal Enthalpies -955.638661 Eh
Sum of electronic and thermal Free Energies -955.722167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.4064 0.0033 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8101 -131.2119 -124.0915 0.0060 -5.5673 -0.0172

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