GENERAL INFO

Title: 000268403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O2
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: -1144.37203250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7771 -134.0420 -160.3395 -26.6186 -5.2616 5.3526

JOB |

Energies

Energy Value Units
SCF Done: -1144.37208912 Eh
Zero-point correction 0.406502 Eh
Thermal correction to Energy 0.431254 Eh
Thermal correction to Enthalpy 0.432198 Eh
Thermal correction to Gibbs Free Energy 0.349149 Eh
Sum of electronic and zero-point Energies -1143.965587 Eh
Sum of electronic and thermal Energies -1143.940835 Eh
Sum of electronic and thermal Enthalpies -1143.939891 Eh
Sum of electronic and thermal Free Energies -1144.022940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1707 -133.6028 -161.3871 -27.2157 0.0130 0.0131

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