GENERAL INFO

Title: 000213887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.08626953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1972 -2.0981 -1.9441 3.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7210 -130.7007 -144.4805 10.4191 2.8560 -5.9632

JOB |

Energies

Energy Value Units
SCF Done: -1035.08628887 Eh
Zero-point correction 0.399042 Eh
Thermal correction to Energy 0.421387 Eh
Thermal correction to Enthalpy 0.422331 Eh
Thermal correction to Gibbs Free Energy 0.344234 Eh
Sum of electronic and zero-point Energies -1034.687247 Eh
Sum of electronic and thermal Energies -1034.664902 Eh
Sum of electronic and thermal Enthalpies -1034.663957 Eh
Sum of electronic and thermal Free Energies -1034.742055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7821 2.7872 -2.1524 3.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5017 -141.2902 -144.0782 11.4986 1.2146 7.6709

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