GENERAL INFO

Title: 000028247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 4 O 2
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: -1144.38591078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6774 2.1929 -1.0158 3.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8807 -144.2421 -157.8570 -4.9406 -2.4233 16.1454

JOB |

Energies

Energy Value Units
SCF Done: -1144.38591802 Eh
Zero-point correction 0.407617 Eh
Thermal correction to Energy 0.431188 Eh
Thermal correction to Enthalpy 0.432132 Eh
Thermal correction to Gibbs Free Energy 0.354101 Eh
Sum of electronic and zero-point Energies -1143.978301 Eh
Sum of electronic and thermal Energies -1143.954730 Eh
Sum of electronic and thermal Enthalpies -1143.953786 Eh
Sum of electronic and thermal Free Energies -1144.031817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0594 -2.5584 -1.4922 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3042 -136.5737 -163.9996 -1.9160 -1.6600 -11.7652

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