GENERAL INFO

Title: 000051528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 O 1
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: -955.158472017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9430 3.5333 1.8596 5.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7226 -111.8869 -136.8448 -1.6360 3.4834 -2.6418

JOB |

Energies

Energy Value Units
SCF Done: -955.158485088 Eh
Zero-point correction 0.383110 Eh
Thermal correction to Energy 0.406496 Eh
Thermal correction to Enthalpy 0.407440 Eh
Thermal correction to Gibbs Free Energy 0.329431 Eh
Sum of electronic and zero-point Energies -954.775375 Eh
Sum of electronic and thermal Energies -954.751989 Eh
Sum of electronic and thermal Enthalpies -954.751045 Eh
Sum of electronic and thermal Free Energies -954.829054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9619 -3.4745 -1.9292 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7787 -112.2008 -135.9382 0.8185 -3.2121 -4.4358

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