GENERAL INFO

Title: 000295658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186924
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: -1035.09585443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3093 -1.2443 -1.3447 4.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6371 -124.3678 -148.3088 -0.5148 -0.2427 -0.2567

JOB |

Energies

Energy Value Units
SCF Done: -1035.09592380 Eh
Zero-point correction 0.399132 Eh
Thermal correction to Energy 0.421818 Eh
Thermal correction to Enthalpy 0.422762 Eh
Thermal correction to Gibbs Free Energy 0.346391 Eh
Sum of electronic and zero-point Energies -1034.696791 Eh
Sum of electronic and thermal Energies -1034.674106 Eh
Sum of electronic and thermal Enthalpies -1034.673161 Eh
Sum of electronic and thermal Free Energies -1034.749533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4098 -0.8389 -1.3367 4.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4081 -124.4540 -148.2307 -0.1156 -0.5204 0.9915

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