GENERAL INFO

Title: 000220621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N4O
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: -1072.89510028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 0.5219 0.0782 0.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6681 -140.9746 -154.2324 -4.4136 10.6886 1.3769

JOB |

Energies

Energy Value Units
SCF Done: -1072.89511393 Eh
Zero-point correction 0.473630 Eh
Thermal correction to Energy 0.498332 Eh
Thermal correction to Enthalpy 0.499276 Eh
Thermal correction to Gibbs Free Energy 0.416035 Eh
Sum of electronic and zero-point Energies -1072.421484 Eh
Sum of electronic and thermal Energies -1072.396782 Eh
Sum of electronic and thermal Enthalpies -1072.395838 Eh
Sum of electronic and thermal Free Energies -1072.479079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4599 -0.5176 -0.0581 0.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5172 -140.8346 -154.3808 4.1989 -10.7703 0.7481

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